Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate
TL;DR: Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate (CAS 685108-27-4) is a chemical compound with molecular formula C18H16ClNO6 and molecular weight 377.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[(3-chlorophenyl)methyl]-2-(4-nitrophenyl)propanedioate
Also Known As: dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate, dimethyl 2-[(3-chlorophenyl)methyl]-2-(4-nitrophenyl)propanedioate, 1,3-dimethyl 2-[(3-chlorophenyl)methyl]-2-(4-nitrophenyl)propanedioate, 1,3-dimethyl2-[(3-chlorophenyl)methyl]-2-(4-nitrophenyl)propanedioate, C18H16ClNO6
| Molecular Formula | C18H16ClNO6 |
|---|---|
| Molecular Weight | 377.07 g/mol |
| LogP | 3.0747 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 377.06662 |
| Heavy Atoms | 26 |
| Complexity | 817.8299 |
Chemical Identifiers
| CAS Number | 685108-27-4 |
|---|---|
| SMILES | COC(=O)C(CC1=CC(=CC=C1)Cl)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC |
Product Overview
Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate (CAS 685108-27-4), with molecular formula C18H16ClNO6 and molecular weight 377.07 g/mol. IUPAC: dimethyl 2-[(3-chlorophenyl)methyl]-2-(4-nitrophenyl)propanedioate.
Chemical Property Profile of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate
Property Insights of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate
The XLogP value of 3.0747 indicates that Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate. Following Lipinski's Rule of Five, Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate 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 Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate?
The CAS number of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate is 685108-27-4.
What is the molecular formula of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate?
The molecular formula of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate is C18H16ClNO6.
What is the molecular weight of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate?
The molecular weight of Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate is 377.07 g/mol.
Where can I buy Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate?
You can request a quote for Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2-(3-chlorobenzyl)-2-(4-nitrophenyl)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.