Benzenepropanoic acid, 4-benzoyl-, methyl ester
TL;DR: Benzenepropanoic acid, 4-benzoyl-, methyl ester (CAS 54411-77-7) is a chemical compound with molecular formula C17H16O3 and molecular weight 268.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(4-benzoylphenyl)propanoate
Also Known As: Methyl 3-(4-benzoylphenyl)propanoate, methyl p-benzoyl-beta-phenylpropionate, 4-Benzoylbenzenepropionic acid methyl ester, Methyl 3-(4-benzoylphenyl)propanoate #, 4-Benzoylbenzenepropanoic acid methyl ester
| Molecular Formula | C17H16O3 |
|---|---|
| Molecular Weight | 268.11 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 268.10995 |
| Heavy Atoms | 20 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 54411-77-7 |
|---|---|
| SMILES | COC(=O)CCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 |
| InChIKey | IGOKSBYSORORAM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenepropanoic acid, 4-benzoyl-, methyl ester (CAS 54411-77-7), with molecular formula C17H16O3 and molecular weight 268.11 g/mol. IUPAC: methyl 3-(4-benzoylphenyl)propanoate.
Chemical Property Profile of Benzenepropanoic acid, 4-benzoyl-, methyl ester
Property Insights of Benzenepropanoic acid, 4-benzoyl-, methyl ester
The XLogP value of 3.7 indicates that Benzenepropanoic acid, 4-benzoyl-, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Benzenepropanoic acid, 4-benzoyl-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenepropanoic acid, 4-benzoyl-, methyl ester 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 Benzenepropanoic acid, 4-benzoyl-, methyl ester?
The CAS number of Benzenepropanoic acid, 4-benzoyl-, methyl ester is 54411-77-7.
What is the molecular formula of Benzenepropanoic acid, 4-benzoyl-, methyl ester?
The molecular formula of Benzenepropanoic acid, 4-benzoyl-, methyl ester is C17H16O3.
What is the molecular weight of Benzenepropanoic acid, 4-benzoyl-, methyl ester?
The molecular weight of Benzenepropanoic acid, 4-benzoyl-, methyl ester is 268.11 g/mol.
Where can I buy Benzenepropanoic acid, 4-benzoyl-, methyl ester?
You can request a quote for Benzenepropanoic acid, 4-benzoyl-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenepropanoic acid, 4-benzoyl-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenepropanoic acid, 4-benzoyl-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.