1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid

C21H12Cl4N4O3 — CID 67231028

IUPAC1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
SMILESNC(=O)c1cc(Cl)c(-n2c(Nc3c(Cl)cccc3Cl)nc3cc(C(=O)O)ccc32)c(Cl)c1
InChIInChI=1S/C21H12Cl4N4O3/c22-11-2-1-3-12(23)17(11)28-21-27-15-8-9(20(31)32)4-5-16(15)29(21)18-13(24)6-10(19(26)30)7-14(18)25/h1-8H,(H2,26,30)(H,27,28)(H,31,32)
InChIKeyFITUSRPCGKOZFQ-UHFFFAOYSA-N
MW510.16 g/mol
LogP6.18
Rot. Bonds5

About 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid

1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid (PubChem CID 67231028) has the molecular formula C21H12Cl4N4O3 and a molecular weight of 510.16 g/mol. Its IUPAC name is 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
PubChem CID67231028
Molecular FormulaC21H12Cl4N4O3
Molecular Weight510.16 g/mol
Exact Mass507.97
IUPAC Name1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
SMILESNC(=O)c1cc(Cl)c(-n2c(Nc3c(Cl)cccc3Cl)nc3cc(C(=O)O)ccc32)c(Cl)c1
InChIInChI=1S/C21H12Cl4N4O3/c22-11-2-1-3-12(23)17(11)28-21-27-15-8-9(20(31)32)4-5-16(15)29(21)18-13(24)6-10(19(26)30)7-14(18)25/h1-8H,(H2,26,30)(H,27,28)(H,31,32)
InChIKeyFITUSRPCGKOZFQ-UHFFFAOYSA-N
XLogP6.18
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.16
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid (CID 67231028) is 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid is NC(=O)c1cc(Cl)c(-n2c(Nc3c(Cl)cccc3Cl)nc3cc(C(=O)O)ccc32)c(Cl)c1.
What is the InChIKey of 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
The InChIKey is FITUSRPCGKOZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4N4O3/c22-11-2-1-3-12(23)17(11)28-21-27-15-8-9(20(31)32)4-5-16(15)29(21)18-13(24)6-10(19(26)30)7-14(18)25/h1-8H,(H2,26,30)(H,27,28)(H,31,32).
What are the key properties of 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid has a molecular weight of 510.16 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).