Phenestrol
TL;DR: Phenestrol (CAS 56330-12-2) is a chemical compound with molecular formula C42H48Cl4N2O4 and molecular weight 784.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[4-[4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxyphenyl]hexan-3-yl]phenyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Also Known As: Phenestrol, Fenestrol, hexane-3,4-diyldibenzene-4,1-diyl bis({4-[bis(2-chloroethyl)amino]phenyl}acetate), [4-[4-[4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxyphenyl]hexan-3-yl]phenyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate, Benzeneacetic acid, (1,2-diethyl-1,2-ethanediyl)-di-4,1-phenylene ester
| Molecular Formula | C42H48Cl4N2O4 |
|---|---|
| Molecular Weight | 784.24 g/mol |
| LogP | 11.2 |
| Topological Polar Surface Area | 59.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 23 |
| Exact Mass | 784.2368 |
| Heavy Atoms | 52 |
| Complexity | 902.0 |
Chemical Identifiers
| CAS Number | 56330-12-2 |
|---|---|
| SMILES | CCC(C1=CC=C(C=C1)OC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl)C(CC)C3=CC=C(C=C3)OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl |
| InChIKey | GTWGWCYJKHSRHO-UHFFFAOYSA-N |
Product Overview
Phenestrol (CAS 56330-12-2), with molecular formula C42H48Cl4N2O4 and molecular weight 784.24 g/mol. IUPAC: [4-[4-[4-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxyphenyl]hexan-3-yl]phenyl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.
Chemical Property Profile of Phenestrol
Property Insights of Phenestrol
The XLogP value of 11.2 indicates that Phenestrol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.1 Ų, Phenestrol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenestrol has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phenestrol?
The CAS number of Phenestrol is 56330-12-2.
What is the molecular formula of Phenestrol?
The molecular formula of Phenestrol is C42H48Cl4N2O4.
What is the molecular weight of Phenestrol?
The molecular weight of Phenestrol is 784.24 g/mol.
Where can I buy Phenestrol?
You can request a quote for Phenestrol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenestrol?
Yes, KEHONG BIO provides custom synthesis services for Phenestrol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.