2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate
TL;DR: 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate (CAS 51986-91-5) is a chemical compound with molecular formula C21H18O9 and molecular weight 414.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
Also Known As: 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate, 4,4'-carbonylbis[2-(ethoxycarbonyl)benzoic acid], 4,4'-carbonylbis(2-(ethoxycarbonyl)benzoic acid), diethyl-3,3',4,4'-benzophenone tetracarboxylate, 4,4 -Carbonylbis(phthalic acid 2-ethyl) ester
| Molecular Formula | C21H18O9 |
|---|---|
| Molecular Weight | 414.10 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 414.0951 |
| Heavy Atoms | 30 |
| Complexity | 630.0 |
Chemical Identifiers
| CAS Number | 51986-91-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)OCC)C(=O)O |
| InChIKey | GUELVDUBXBMBMG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate (CAS 51986-91-5), with molecular formula C21H18O9 and molecular weight 414.10 g/mol. IUPAC: 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid.
Chemical Property Profile of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate
Property Insights of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate. The TPSA of 144.0 Ų indicates high polarity, suggesting 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate has 2 hydrogen bond donor(s) and 9 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 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate?
The CAS number of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate is 51986-91-5.
What is the molecular formula of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate?
The molecular formula of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate is C21H18O9.
What is the molecular weight of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate?
The molecular weight of 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate is 414.10 g/mol.
Where can I buy 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate?
You can request a quote for 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate?
Yes, KEHONG BIO provides custom synthesis services for 2,2'-Diethyl dihydrogen 4,4'-carbonylbisphthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.