2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile
TL;DR: 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile (CAS 51493-69-7) is a chemical compound with molecular formula C19H17NO5 and molecular weight 339.11 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-oxobutanenitrile
Also Known As: 2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile, 2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutane, 1,3-Benzodioxole-5-acetonitrile,a-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-, 2-benzo[1,3]dioxol-5-yl-4-(3,4-dimethoxy-phenyl)-4-oxo-butyronitrile, 2-(2H-1,3-BENZODIOXOL-5-YL)-4-(3,4-DIMETHOXYPHENYL)-4-OXOBUTANENITRILE
| Molecular Formula | C19H17NO5 |
|---|---|
| Molecular Weight | 339.11 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 339.1107 |
| Heavy Atoms | 25 |
| Complexity | 515.0 |
Chemical Identifiers
| CAS Number | 51493-69-7 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)C(=O)CC(C#N)C2=CC3=C(C=C2)OCO3)OC |
| InChIKey | OPEGUAZSDPKRJX-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-oxobutanenitrile (CAS 51493-69-7), with molecular formula C19H17NO5 and molecular weight 339.11 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile.
Chemical Property Profile of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile
Property Insights of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile. Following Lipinski's Rule of Five, 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile has 0 hydrogen bond donor(s) and 6 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-oxobutanenitrile?
The CAS number of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile is 51493-69-7.
What is the molecular formula of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile?
The molecular formula of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile is C19H17NO5.
What is the molecular weight of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile?
The molecular weight of 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile is 339.11 g/mol.
Where can I buy 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile?
You can request a quote for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile 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-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.