2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid

C29H30O4 — CID 151165106

IUPAC2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid
SMILESCCCc1cc(C)c(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1C1CCCC1
InChIInChI=1S/C29H30O4/c1-3-10-20-17-18(2)25(21-13-6-8-15-23(21)28(30)31)27(26(20)19-11-4-5-12-19)22-14-7-9-16-24(22)29(32)33/h6-9,13-17,19H,3-5,10-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNBBUCLIGQRJDRJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.34
Rot. Bonds7

About 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid

2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid (PubChem CID 151165106) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid
PubChem CID151165106
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid
SMILESCCCc1cc(C)c(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1C1CCCC1
InChIInChI=1S/C29H30O4/c1-3-10-20-17-18(2)25(21-13-6-8-15-23(21)28(30)31)27(26(20)19-11-4-5-12-19)22-14-7-9-16-24(22)29(32)33/h6-9,13-17,19H,3-5,10-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNBBUCLIGQRJDRJ-UHFFFAOYSA-N
XLogP7.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
CID 151307138
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-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 150580574
(2-cyclohexyl-3-propylphenyl)boronic acid
CID 54116276
2-(2-cyclobutylphenyl)-4-methylbenzoic acid
CID 114605088
2-(2-propanoylphenyl)benzoic acid
CID 15194783
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-methyl-4-propylphenyl]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid (CID 151165106) is 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid is CCCc1cc(C)c(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1C1CCCC1.
What is the InChIKey of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid?
The InChIKey is NBBUCLIGQRJDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-3-10-20-17-18(2)25(21-13-6-8-15-23(21)28(30)31)27(26(20)19-11-4-5-12-19)22-14-7-9-16-24(22)29(32)33/h6-9,13-17,19H,3-5,10-12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid?
2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 7.34, 7 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-methyl-4-propylphenyl]benzoic acid is sourced from PubChem (CID 151165106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).