4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid

C21H12Cl2N2O4 — CID 118007646

IUPAC4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C21H12Cl2N2O4/c22-14-4-3-5-15(23)18(14)19(26)25-17-7-2-1-6-16(17)24(21(25)29)13-10-8-12(9-11-13)20(27)28/h1-11H,(H,27,28)
InChIKeyGVCHHBMJBMXGTJ-UHFFFAOYSA-N
MW427.24 g/mol
LogP4.49
Rot. Bonds3

About 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid

4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid (PubChem CID 118007646) has the molecular formula C21H12Cl2N2O4 and a molecular weight of 427.24 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid
PubChem CID118007646
Molecular FormulaC21H12Cl2N2O4
Molecular Weight427.24 g/mol
Exact Mass426.02
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C21H12Cl2N2O4/c22-14-4-3-5-15(23)18(14)19(26)25-17-7-2-1-6-16(17)24(21(25)29)13-10-8-12(9-11-13)20(27)28/h1-11H,(H,27,28)
InChIKeyGVCHHBMJBMXGTJ-UHFFFAOYSA-N
XLogP4.49
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluorophenyl)benzimidazol-2-one
CID 118007769
1,3-diphenylbenzimidazol-2-one
CID 22323486
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
CID 11251659
CID 11251659
4-(2,6-dichloroanilino)benzoic acid
CID 65499202
1,2-dibenzoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 10093554
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
4-[3-(2-chloro-6-fluorobenzoyl)indolizin-1-yl]benzoic acid
CID 121472932
1-(2,3-dichlorophenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 29077044
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
3-(2,3-dichlorophenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770469

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid (CID 118007646) is 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid?
The InChIKey is GVCHHBMJBMXGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4/c22-14-4-3-5-15(23)18(14)19(26)25-17-7-2-1-6-16(17)24(21(25)29)13-10-8-12(9-11-13)20(27)28/h1-11H,(H,27,28).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid?
4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid has a molecular weight of 427.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)-2-oxobenzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 118007646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).