2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid

C36H36ClN3O4 — CID 154996061

IUPAC2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C(=O)O)c1)c1ccccc1OC
InChIInChI=1S/C36H36ClN3O4/c1-6-9-29(26-10-7-8-11-32(26)44-5)40-34(41)21-12-15-24(28(18-21)35(42)43)27-20-23(37)14-16-25(27)33-38-30-17-13-22(36(2,3)4)19-31(30)39-33/h7-8,10-20,29H,6,9H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyAHPLJHCDOZTNEW-UHFFFAOYSA-N
MW610.15 g/mol
LogP8.83
Rot. Bonds9

About 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid

2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid (PubChem CID 154996061) has the molecular formula C36H36ClN3O4 and a molecular weight of 610.15 g/mol. Its IUPAC name is 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
PubChem CID154996061
Molecular FormulaC36H36ClN3O4
Molecular Weight610.15 g/mol
Exact Mass609.24
IUPAC Name2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C(=O)O)c1)c1ccccc1OC
InChIInChI=1S/C36H36ClN3O4/c1-6-9-29(26-10-7-8-11-32(26)44-5)40-34(41)21-12-15-24(28(18-21)35(42)43)27-20-23(37)14-16-25(27)33-38-30-17-13-22(36(2,3)4)19-31(30)39-33/h7-8,10-20,29H,6,9H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyAHPLJHCDOZTNEW-UHFFFAOYSA-N
XLogP8.83
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004174
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid (CID 154996061) is 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid is CCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(C(=O)O)c1)c1ccccc1OC.
What is the InChIKey of 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
The InChIKey is AHPLJHCDOZTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O4/c1-6-9-29(26-10-7-8-11-32(26)44-5)40-34(41)21-12-15-24(28(18-21)35(42)43)27-20-23(37)14-16-25(27)33-38-30-17-13-22(36(2,3)4)19-31(30)39-33/h7-8,10-20,29H,6,9H2,1-5H3,(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid has a molecular weight of 610.15 g/mol, XLogP of 8.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid is sourced from PubChem (CID 154996061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).