2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid

C31H34O4 — CID 151307138

IUPAC2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
SMILESCCCc1cc(CCC)c(C2CCCC2)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C31H34O4/c1-3-11-21-19-22(12-4-2)28(23-15-7-9-17-25(23)30(32)33)29(27(21)20-13-5-6-14-20)24-16-8-10-18-26(24)31(34)35/h7-10,15-20H,3-6,11-14H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyODQQLSUXEQMDLL-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.98
Rot. Bonds9

About 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid

2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid (PubChem CID 151307138) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
PubChem CID151307138
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
SMILESCCCc1cc(CCC)c(C2CCCC2)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C31H34O4/c1-3-11-21-19-22(12-4-2)28(23-15-7-9-17-25(23)30(32)33)29(27(21)20-13-5-6-14-20)24-16-8-10-18-26(24)31(34)35/h7-10,15-20H,3-6,11-14H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyODQQLSUXEQMDLL-UHFFFAOYSA-N
XLogP7.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.98
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-6-ethyl-4-methylphenyl]benzoic acid
CID 150190411
2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
CID 152612531
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-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
(2-cyclohexyl-3-propylphenyl)boronic acid
CID 54116276
2-(2-propanoylphenyl)benzoic acid
CID 15194783
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541
2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
[2-benzoyloxy-3-cyclohexyl-4-(2-methylpropyl)-6-propylphenyl] benzoate
CID 87394084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid (CID 151307138) is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid is CCCc1cc(CCC)c(C2CCCC2)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid?
The InChIKey is ODQQLSUXEQMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4/c1-3-11-21-19-22(12-4-2)28(23-15-7-9-17-25(23)30(32)33)29(27(21)20-13-5-6-14-20)24-16-8-10-18-26(24)31(34)35/h7-10,15-20H,3-6,11-14H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid?
2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid has a molecular weight of 470.61 g/mol, XLogP of 7.98, 9 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-4,6-dipropylphenyl]benzoic acid is sourced from PubChem (CID 151307138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).