2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

C32H35N3O3 — CID 67572437

IUPAC2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2ccc(C(=O)NC3CCCCC3)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C32H35N3O3/c1-3-4-14-30-34-28-18-15-22(31(36)33-23-10-6-5-7-11-23)20-29(28)35(30)24-16-17-25(21(2)19-24)26-12-8-9-13-27(26)32(37)38/h8-9,12-13,15-20,23H,3-7,10-11,14H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyYBWOBFFEWPDUDF-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.10
Rot. Bonds8

About 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67572437) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67572437
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2ccc(C(=O)NC3CCCCC3)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C32H35N3O3/c1-3-4-14-30-34-28-18-15-22(31(36)33-23-10-6-5-7-11-23)20-29(28)35(30)24-16-17-25(21(2)19-24)26-12-8-9-13-27(26)32(37)38/h8-9,12-13,15-20,23H,3-7,10-11,14H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyYBWOBFFEWPDUDF-UHFFFAOYSA-N
XLogP7.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54003363
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67722671
4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 54049517
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67572437) is 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCCCc1nc2ccc(C(=O)NC3CCCCC3)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is YBWOBFFEWPDUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-3-4-14-30-34-28-18-15-22(31(36)33-23-10-6-5-7-11-23)20-29(28)35(30)24-16-17-25(21(2)19-24)26-12-8-9-13-27(26)32(37)38/h8-9,12-13,15-20,23H,3-7,10-11,14H2,1-2H3,(H,33,36)(H,37,38).
What are the key properties of 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 509.65 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67572437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).