2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid

C28H28O4 — CID 150190411

IUPAC2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid
SMILESCCc1cc(C)c(C2CCCC2)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C28H28O4/c1-3-18-16-17(2)24(19-10-4-5-11-19)26(21-13-7-9-15-23(21)28(31)32)25(18)20-12-6-8-14-22(20)27(29)30/h6-9,12-16,19H,3-5,10-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFNHUWGCLEWXXNL-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.95
Rot. Bonds6

About 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid

2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid (PubChem CID 150190411) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid
PubChem CID150190411
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid
SMILESCCc1cc(C)c(C2CCCC2)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C28H28O4/c1-3-18-16-17(2)24(19-10-4-5-11-19)26(21-13-7-9-15-23(21)28(31)32)25(18)20-12-6-8-14-22(20)27(29)30/h6-9,12-16,19H,3-5,10-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFNHUWGCLEWXXNL-UHFFFAOYSA-N
XLogP6.95
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 ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid
CID 151165106
2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
CID 151307138
2-[2-(2-carboxyphenyl)-3-cyclopentyl-5-propan-2-ylphenyl]benzoic acid
CID 141300261
2-[2-(2-carboxyphenyl)-6-cyclopentyl-3-phenylphenyl]benzoic acid
CID 151948062
2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
CID 151639157
2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
CID 152612531
2-[2-(2,3-diethylbenzoyl)phenyl]benzoic acid
CID 175134431
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 150580574
2-(2-propanoylphenyl)benzoic acid
CID 15194783
2-(2-cyclobutylphenyl)-4-methylbenzoic acid
CID 114605088
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid (CID 150190411) is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid is CCc1cc(C)c(C2CCCC2)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid?
The InChIKey is FNHUWGCLEWXXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-3-18-16-17(2)24(19-10-4-5-11-19)26(21-13-7-9-15-23(21)28(31)32)25(18)20-12-6-8-14-22(20)27(29)30/h6-9,12-16,19H,3-5,10-11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid?
2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-ethyl-4-methylphenyl]benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 6.95, 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-6-ethyl-4-methylphenyl]benzoic acid is sourced from PubChem (CID 150190411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).