2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid

C28H28O4 — CID 141300261

IUPAC2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid
SMILESCC(C)c1cc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c(C2CCCC2)c1
InChIInChI=1S/C28H28O4/c1-17(2)19-15-24(18-9-3-4-10-18)26(21-12-6-8-14-23(21)28(31)32)25(16-19)20-11-5-7-13-22(20)27(29)30/h5-8,11-18H,3-4,9-10H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUOVOSGCNOWQMNP-UHFFFAOYSA-N
MW428.53 g/mol
LogP7.20
Rot. Bonds6

About 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid

2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid (PubChem CID 141300261) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid
PubChem CID141300261
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid
SMILESCC(C)c1cc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c(C2CCCC2)c1
InChIInChI=1S/C28H28O4/c1-17(2)19-15-24(18-9-3-4-10-18)26(21-12-6-8-14-23(21)28(31)32)25(16-19)20-11-5-7-13-22(20)27(29)30/h5-8,11-18H,3-4,9-10H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUOVOSGCNOWQMNP-UHFFFAOYSA-N
XLogP7.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid
CID 150190411
2-[2-(2-carboxyphenyl)-6-cyclopentyl-3-phenylphenyl]benzoic acid
CID 151948062
2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
CID 151307138
2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid
CID 151165106
2-(2-cyclobutylphenyl)-4-methylbenzoic acid
CID 114605088
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
3-cyclopentylphthalic acid;phthalic acid
CID 70581040
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 150580574
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
2-(1-cyclohexylethyl)benzoic acid
CID 115038988
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
CID 151162451

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid (CID 141300261) is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid is CC(C)c1cc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c(C2CCCC2)c1.
What is the InChIKey of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid?
The InChIKey is UOVOSGCNOWQMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-17(2)19-15-24(18-9-3-4-10-18)26(21-12-6-8-14-23(21)28(31)32)25(16-19)20-11-5-7-13-22(20)27(29)30/h5-8,11-18H,3-4,9-10H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid?
2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid is sourced from PubChem (CID 141300261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).