4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid

C21H10Cl2F2N2O4 — CID 118007810

IUPAC4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1
InChIInChI=1S/C21H10Cl2F2N2O4/c22-11-3-1-4-12(23)17(11)19(28)27-16-6-2-5-13(24)18(16)26(21(27)31)15-8-7-10(20(29)30)9-14(15)25/h1-9H,(H,29,30)
InChIKeyUHICFTHQYRKJEO-UHFFFAOYSA-N
MW463.22 g/mol
LogP4.76
Rot. Bonds3

About 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid

4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid (PubChem CID 118007810) has the molecular formula C21H10Cl2F2N2O4 and a molecular weight of 463.22 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
PubChem CID118007810
Molecular FormulaC21H10Cl2F2N2O4
Molecular Weight463.22 g/mol
Exact Mass462.00
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1
InChIInChI=1S/C21H10Cl2F2N2O4/c22-11-3-1-4-12(23)17(11)19(28)27-16-6-2-5-13(24)18(16)26(21(27)31)15-8-7-10(20(29)30)9-14(15)25/h1-9H,(H,29,30)
InChIKeyUHICFTHQYRKJEO-UHFFFAOYSA-N
XLogP4.76
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

US10322108, Example 15B
CID 122452015
US10322108, Example 17B
CID 122452025
US10322108, Example 15A
CID 132187694
US10322108, Example 17A
CID 132187698
US10322108, Example 23
CID 132268837
2-[2-Amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965050
2-(4-Carbamoyl-2-chlorophenyl)-2-(2-chloro-6-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965544
2-(4-Carbamoyl-3-fluorophenyl)-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965568
2-[4-Carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965638
2-(4-Carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965660
2-[2-Amino-1-(3-fluorophenyl)-2-oxoethyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965813
2-(4-Carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 66965829

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid (CID 118007810) is 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2c(=O)n(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is UHICFTHQYRKJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F2N2O4/c22-11-3-1-4-12(23)17(11)19(28)27-16-6-2-5-13(24)18(16)26(21(27)31)15-8-7-10(20(29)30)9-14(15)25/h1-9H,(H,29,30).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 463.22 g/mol, XLogP of 4.76, 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)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118007810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).