3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid

C21H13Cl2N3O3 — CID 68935401

IUPAC3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)c1
InChIInChI=1S/C21H13Cl2N3O3/c22-14-5-2-6-15(23)18(14)19-25-16-8-7-11(10-17(16)26-19)20(27)24-13-4-1-3-12(9-13)21(28)29/h1-10H,(H,24,27)(H,25,26)(H,28,29)
InChIKeyFVXPMXPBCUGOEN-UHFFFAOYSA-N
MW426.26 g/mol
LogP5.49
Rot. Bonds4

About 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid

3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid (PubChem CID 68935401) has the molecular formula C21H13Cl2N3O3 and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid
PubChem CID68935401
Molecular FormulaC21H13Cl2N3O3
Molecular Weight426.26 g/mol
Exact Mass425.03
IUPAC Name3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)c1
InChIInChI=1S/C21H13Cl2N3O3/c22-14-5-2-6-15(23)18(14)19-25-16-8-7-11(10-17(16)26-19)20(27)24-13-4-1-3-12(9-13)21(28)29/h1-10H,(H,24,27)(H,25,26)(H,28,29)
InChIKeyFVXPMXPBCUGOEN-UHFFFAOYSA-N
XLogP5.49
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 87217495
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
2-(2,6-dichlorophenyl)-N-[3-(2H-tetrazol-5-yl)phenyl]-3H-benzimidazole-5-carboxamide
CID 25064923
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 143659491
2-(2,6-dichlorophenyl)-N-(2-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 66965567
N-(4-cyclohexylphenyl)-2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carboxamide
CID 66965413
2-(2,6-dichlorophenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 66965626
2-(2,6-dichlorophenyl)-N-(2-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 66965658
2-(2,6-dichlorophenyl)-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-[(1S)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 160994973
N-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]quinoline-2-carboxamide
CID 58156302
2-(2,6-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 66965647
2-(2,6-dichlorophenyl)-N-[2-(2,6-dichlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 66965604

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid (CID 68935401) is 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)c1.
What is the InChIKey of 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid?
The InChIKey is FVXPMXPBCUGOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3/c22-14-5-2-6-15(23)18(14)19-25-16-8-7-11(10-17(16)26-19)20(27)24-13-4-1-3-12(9-13)21(28)29/h1-10H,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid?
3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid has a molecular weight of 426.26 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 68935401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).