Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate
TL;DR: Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate (CAS 400086-50-2) is a chemical compound with molecular formula C19H15FN2O2 and molecular weight 322.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate
Also Known As: methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate, 7G-054, Methyl 4-cyano-4-(2-cyano-3-fluoro-phenyl)-4-phenyl-butanoate, methyl4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate
| Molecular Formula | C19H15FN2O2 |
|---|---|
| Molecular Weight | 322.11 g/mol |
| LogP | 3.46026 |
| Topological Polar Surface Area | 73.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 322.11176 |
| Heavy Atoms | 24 |
| Complexity | 821.4958 |
Chemical Identifiers
| CAS Number | 400086-50-2 |
|---|---|
| SMILES | COC(=O)CCC(C#N)(C1=CC=CC=C1)C2=C(C(=CC=C2)F)C#N |
Product Overview
Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate (CAS 400086-50-2), with molecular formula C19H15FN2O2 and molecular weight 322.11 g/mol. IUPAC: methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate.
Chemical Property Profile of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate
Property Insights of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate
The XLogP value of 3.46026 indicates that Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.88 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate. Following Lipinski's Rule of Five, Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate has 0 hydrogen bond donor(s) and 4 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 Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate?
The CAS number of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate is 400086-50-2.
What is the molecular formula of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate?
The molecular formula of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate is C19H15FN2O2.
What is the molecular weight of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate?
The molecular weight of Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate is 322.11 g/mol.
Where can I buy Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate?
You can request a quote for Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-cyano-4-(2-cyano-3-fluorophenyl)-4-phenylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.