2-(Benzoyloxy)-4-phenyl-3-butenenitrile
TL;DR: 2-(Benzoyloxy)-4-phenyl-3-butenenitrile (CAS 1591-17-9) is a chemical compound with molecular formula C17H13NO2 and molecular weight 263.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-cyano-3-phenylprop-2-enyl) benzoate
Also Known As: 2-(Benzoyloxy)-4-phenyl-3-butenenitrile, (1-cyano-3-phenylprop-2-enyl) benzoate, 1-Cyano-3-phenylprop-2-en-1-yl benzoate, 3-Butenenitrile, 2-(benzoyloxy)-4-phenyl-, 3-Butenenitrile, 2-hydroxy-4-phenyl-, benzoate (ester)
| Molecular Formula | C17H13NO2 |
|---|---|
| Molecular Weight | 263.09 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 263.09464 |
| Heavy Atoms | 20 |
| Complexity | 381.0 |
Chemical Identifiers
| CAS Number | 1591-17-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)C=CC(C#N)OC(=O)C2=CC=CC=C2 |
| InChIKey | HEHFCYOFVZHSGV-UHFFFAOYSA-N |
Product Overview
2-(Benzoyloxy)-4-phenyl-3-butenenitrile (CAS 1591-17-9), with molecular formula C17H13NO2 and molecular weight 263.09 g/mol. IUPAC: (1-cyano-3-phenylprop-2-enyl) benzoate.
Chemical Property Profile of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile
Property Insights of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile
The XLogP value of 3.9 indicates that 2-(Benzoyloxy)-4-phenyl-3-butenenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, 2-(Benzoyloxy)-4-phenyl-3-butenenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Benzoyloxy)-4-phenyl-3-butenenitrile has 0 hydrogen bond donor(s) and 3 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 2-(Benzoyloxy)-4-phenyl-3-butenenitrile?
The CAS number of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile is 1591-17-9.
What is the molecular formula of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile?
The molecular formula of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile is C17H13NO2.
What is the molecular weight of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile?
The molecular weight of 2-(Benzoyloxy)-4-phenyl-3-butenenitrile is 263.09 g/mol.
Where can I buy 2-(Benzoyloxy)-4-phenyl-3-butenenitrile?
You can request a quote for 2-(Benzoyloxy)-4-phenyl-3-butenenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Benzoyloxy)-4-phenyl-3-butenenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(Benzoyloxy)-4-phenyl-3-butenenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.