4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid

C42H30O10 — CID 132537880

IUPAC4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)cc2)cc(-c2cc(-c3ccc(C(=O)O)cc3)c(OC)c(-c3ccc(C(=O)O)cc3)c2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C42H30O10/c1-51-37-33(23-3-11-27(12-4-23)39(43)44)19-31(20-34(37)24-5-13-28(14-6-24)40(45)46)32-21-35(25-7-15-29(16-8-25)41(47)48)38(52-2)36(22-32)26-9-17-30(18-10-26)42(49)50/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyGXHVGMYXKICGKR-UHFFFAOYSA-N
MW694.69 g/mol
LogP8.83
Rot. Bonds11

About 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid

4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid (PubChem CID 132537880) has the molecular formula C42H30O10 and a molecular weight of 694.69 g/mol. Its IUPAC name is 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
PubChem CID132537880
Molecular FormulaC42H30O10
Molecular Weight694.69 g/mol
Exact Mass694.18
IUPAC Name4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)cc2)cc(-c2cc(-c3ccc(C(=O)O)cc3)c(OC)c(-c3ccc(C(=O)O)cc3)c2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C42H30O10/c1-51-37-33(23-3-11-27(12-4-23)39(43)44)19-31(20-34(37)24-5-13-28(14-6-24)40(45)46)32-21-35(25-7-15-29(16-8-25)41(47)48)38(52-2)36(22-32)26-9-17-30(18-10-26)42(49)50/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyGXHVGMYXKICGKR-UHFFFAOYSA-N
XLogP8.83
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.69
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic 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-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
4-[3-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11462658
4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid
CID 122386129
4-[2-amino-3,5-bis(4-methylphenyl)phenyl]benzoic acid
CID 144851372
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
2-[[3,5-bis(4-carboxyphenyl)-2-methoxybenzoyl]amino]-5-(2-phenylethenyl)benzoic acid
CID 91523326
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-(3-fluoro-5-methoxyphenyl)benzoic acid
CID 68930625

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid (CID 132537880) is 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid is COc1c(-c2ccc(C(=O)O)cc2)cc(-c2cc(-c3ccc(C(=O)O)cc3)c(OC)c(-c3ccc(C(=O)O)cc3)c2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid?
The InChIKey is GXHVGMYXKICGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O10/c1-51-37-33(23-3-11-27(12-4-23)39(43)44)19-31(20-34(37)24-5-13-28(14-6-24)40(45)46)32-21-35(25-7-15-29(16-8-25)41(47)48)38(52-2)36(22-32)26-9-17-30(18-10-26)42(49)50/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid?
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid has a molecular weight of 694.69 g/mol, XLogP of 8.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 132537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).