4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid

C26H22O8S — CID 58500816

IUPAC4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1
InChIInChI=1S/C26H22O8S/c1-3-15-4-6-16(7-5-15)14-34-26(32)20-11-9-17(12-21(20)24(29)30)35-18-8-10-19(23(27)28)22(13-18)25(31)33-2/h4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBDYXALVPYGMJBZ-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.94
Rot. Bonds9

About 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid

4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid (PubChem CID 58500816) has the molecular formula C26H22O8S and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
PubChem CID58500816
Molecular FormulaC26H22O8S
Molecular Weight494.52 g/mol
Exact Mass494.10
IUPAC Name4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1
InChIInChI=1S/C26H22O8S/c1-3-15-4-6-16(7-5-15)14-34-26(32)20-11-9-17(12-21(20)24(29)30)35-18-8-10-19(23(27)28)22(13-18)25(31)33-2/h4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBDYXALVPYGMJBZ-UHFFFAOYSA-N
XLogP4.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
4-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenoxy]-2-methoxycarbonylbenzoic acid
CID 58500773
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid (CID 58500816) is 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid is CCc1ccc(COC(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)OC)c3)cc2C(=O)O)cc1.
What is the InChIKey of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
The InChIKey is BDYXALVPYGMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O8S/c1-3-15-4-6-16(7-5-15)14-34-26(32)20-11-9-17(12-21(20)24(29)30)35-18-8-10-19(23(27)28)22(13-18)25(31)33-2/h4-13H,3,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid has a molecular weight of 494.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58500816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).