4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid

C34H22O8 — CID 90002633

IUPAC4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-18-28(20-3-11-24(12-4-20)32(37)38)30(22-7-15-26(16-8-22)34(41)42)29(27)21-5-13-25(14-6-21)33(39)40/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyJGYQHNXNZBBUQV-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.15
Rot. Bonds8

About 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid

4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 90002633) has the molecular formula C34H22O8 and a molecular weight of 558.54 g/mol. Its IUPAC name is 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID90002633
Molecular FormulaC34H22O8
Molecular Weight558.54 g/mol
Exact Mass558.13
IUPAC Name4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-18-28(20-3-11-24(12-4-20)32(37)38)30(22-7-15-26(16-8-22)34(41)42)29(27)21-5-13-25(14-6-21)33(39)40/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyJGYQHNXNZBBUQV-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid (CID 90002633) is 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is JGYQHNXNZBBUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-18-28(20-3-11-24(12-4-20)32(37)38)30(22-7-15-26(16-8-22)34(41)42)29(27)21-5-13-25(14-6-21)33(39)40/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid?
4-[2,3,4-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-[2,3,4-tris(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 90002633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).