2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid

C25H23ClN2O2 — CID 67572795

IUPAC2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
SMILESCCCCc1nc2ccccc2n1-c1ccc(-c2cc(Cl)ccc2C(=O)O)c(C)c1
InChIInChI=1S/C25H23ClN2O2/c1-3-4-9-24-27-22-7-5-6-8-23(22)28(24)18-11-13-19(16(2)14-18)21-15-17(26)10-12-20(21)25(29)30/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyIXZCEDDJLKIPNJ-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.70
Rot. Bonds6

About 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid

2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid (PubChem CID 67572795) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
PubChem CID67572795
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
SMILESCCCCc1nc2ccccc2n1-c1ccc(-c2cc(Cl)ccc2C(=O)O)c(C)c1
InChIInChI=1S/C25H23ClN2O2/c1-3-4-9-24-27-22-7-5-6-8-23(22)28(24)18-11-13-19(16(2)14-18)21-15-17(26)10-12-20(21)25(29)30/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyIXZCEDDJLKIPNJ-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-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
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-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
2,5-dichloro-N-[(1-phenylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 18732504
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
1-phenyl-2-tridecylbenzimidazole
CID 24821367
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-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid?
The IUPAC name of 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid (CID 67572795) is 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid?
The canonical SMILES for 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid is CCCCc1nc2ccccc2n1-c1ccc(-c2cc(Cl)ccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid?
The InChIKey is IXZCEDDJLKIPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-3-4-9-24-27-22-7-5-6-8-23(22)28(24)18-11-13-19(16(2)14-18)21-15-17(26)10-12-20(21)25(29)30/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid?
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic 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-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid is sourced from PubChem (CID 67572795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).