4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid

C34H22O8 — CID 45377724

IUPAC4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeySRTQKANXPMBQCX-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.15
Rot. Bonds8

About 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid

4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 45377724) has the molecular formula C34H22O8 and a molecular weight of 558.54 g/mol. Its IUPAC name is 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID45377724
Molecular FormulaC34H22O8
Molecular Weight558.54 g/mol
Exact Mass558.13
IUPAC Name4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeySRTQKANXPMBQCX-UHFFFAOYSA-N
XLogP7.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[2,4,5-tris(4-carboxyphenyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid (CID 45377724) is 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)cc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is SRTQKANXPMBQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid?
4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 558.54 g/mol, XLogP of 7.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 45377724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).