2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
TL;DR: 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid (CAS 514-96-5) is a chemical compound with molecular formula C19H18O7 and molecular weight 358.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
Also Known As: 2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid, 2-Benzo[1,3]dioxol-5-yl-4-(3,4-dimethoxyphenyl)-4-oxo-butanoic acid
| Molecular Formula | C19H18O7 |
|---|---|
| Molecular Weight | 358.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 91.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 358.10526 |
| Heavy Atoms | 26 |
| Complexity | 508.0 |
Chemical Identifiers
| CAS Number | 514-96-5 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C(=O)O)OC |
| InChIKey | BCCFHQDEZSIZJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid (CAS 514-96-5), with molecular formula C19H18O7 and molecular weight 358.11 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid.
Chemical Property Profile of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
Property Insights of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid. The TPSA of 91.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid. Following Lipinski's Rule of Five, 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid 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 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
The CAS number of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid is 514-96-5.
What is the molecular formula of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
The molecular formula of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid is C19H18O7.
What is the molecular weight of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
The molecular weight of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid is 358.11 g/mol.
Where can I buy 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
You can request a quote for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.