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

C25H23ClN2O2 — CID 67572433

IUPAC2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2ccc(Cl)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C25H23ClN2O2/c1-3-4-9-24-27-22-13-10-17(26)15-23(22)28(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(29)30/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyPOADPEJAJCYRPH-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.70
Rot. Bonds6

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

2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid (PubChem CID 67572433) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
PubChem CID67572433
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2ccc(Cl)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C25H23ClN2O2/c1-3-4-9-24-27-22-13-10-17(26)15-23(22)28(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(29)30/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyPOADPEJAJCYRPH-UHFFFAOYSA-N
XLogP6.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
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-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoic acid
CID 151403557
2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573224
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid (CID 67572433) is 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid is CCCCc1nc2ccc(Cl)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The InChIKey is POADPEJAJCYRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-3-4-9-24-27-22-13-10-17(26)15-23(22)28(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(29)30/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid has a molecular weight of 418.92 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).