![4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate structure](/static/products/7421/742113-53-7.webp)
4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate
TL;DR: 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate (CAS 742113-53-7) is a chemical compound with molecular formula C26H19FN2O6 and molecular weight 474.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
Also Known As: 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate, [4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
| Molecular Formula | C26H19FN2O6 |
|---|---|
| Molecular Weight | 474.12 g/mol |
| LogP | 4.37038 |
| Topological Polar Surface Area | 106.88 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 474.1227 |
| Heavy Atoms | 35 |
| Complexity | 1344.9382 |
Chemical Identifiers
| CAS Number | 742113-53-7 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=CC3=C(C=C2)OCCO3)OC(=O)C4=CC=C(C=C4)F |
Product Overview
4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate (CAS 742113-53-7), with molecular formula C26H19FN2O6 and molecular weight 474.12 g/mol. IUPAC: [4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate.
Chemical Property Profile of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate
Property Insights of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate
The XLogP value of 4.37038 indicates that 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.88 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate. Following Lipinski's Rule of Five, 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate?
The CAS number of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate is 742113-53-7.
What is the molecular formula of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate?
The molecular formula of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate is C26H19FN2O6.
What is the molecular weight of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate?
The molecular weight of 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate is 474.12 g/mol.
Where can I buy 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate?
You can request a quote for 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-{2-cyano-2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]eth-1-en-1-yl}-2-methoxyphenyl 4-fluorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.