2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
TL;DR: 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile (CAS 7504-98-5) is a chemical compound with molecular formula C17H12ClNO3 and molecular weight 313.05 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-(4-chlorophenyl)-4-oxobutanenitrile
Also Known As: 2-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile, 2-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitri, 2-(2H-1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
| Molecular Formula | C17H12ClNO3 |
|---|---|
| Molecular Weight | 313.05 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 313.05057 |
| Heavy Atoms | 22 |
| Complexity | 452.0 |
Chemical Identifiers
| CAS Number | 7504-98-5 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(CC(=O)C3=CC=C(C=C3)Cl)C#N |
| InChIKey | OEJASABQGRGVKG-UHFFFAOYSA-N |
Product Overview
2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile (CAS 7504-98-5), with molecular formula C17H12ClNO3 and molecular weight 313.05 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile.
Chemical Property Profile of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
Property Insights of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
The XLogP value of 3.4 indicates that 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile 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 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile?
The CAS number of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile is 7504-98-5.
What is the molecular formula of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile?
The molecular formula of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile is C17H12ClNO3.
What is the molecular weight of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile?
The molecular weight of 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile is 313.05 g/mol.
Where can I buy 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile?
You can request a quote for 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-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-(4-chlorophenyl)-4-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.