4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid

C30H24O6 — CID 91258592

IUPAC4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H24O6/c1-16-25(19-4-10-22(11-5-19)28(31)32)17(2)27(21-8-14-24(15-9-21)30(35)36)18(3)26(16)20-6-12-23(13-7-20)29(33)34/h4-15H,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyPBPZGWJKXHZWFE-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.71
Rot. Bonds6

About 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid

4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid (PubChem CID 91258592) has the molecular formula C30H24O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid
PubChem CID91258592
Molecular FormulaC30H24O6
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H24O6/c1-16-25(19-4-10-22(11-5-19)28(31)32)17(2)27(21-8-14-24(15-9-21)30(35)36)18(3)26(16)20-6-12-23(13-7-20)29(33)34/h4-15H,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyPBPZGWJKXHZWFE-UHFFFAOYSA-N
XLogP6.71
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid?
The IUPAC name of 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid (CID 91258592) is 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid is Cc1c(-c2ccc(C(=O)O)cc2)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid?
The InChIKey is PBPZGWJKXHZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O6/c1-16-25(19-4-10-22(11-5-19)28(31)32)17(2)27(21-8-14-24(15-9-21)30(35)36)18(3)26(16)20-6-12-23(13-7-20)29(33)34/h4-15H,1-3H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid?
4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid is sourced from PubChem (CID 91258592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).