3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid

C24H21ClN2O4 — CID 172633038

IUPAC3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCC(C)Oc1ccc(-n2c(=O)n(Cc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H21ClN2O4/c1-15(2)31-20-9-7-19(8-10-20)27-22-13-18(25)6-11-21(22)26(24(27)30)14-16-4-3-5-17(12-16)23(28)29/h3-13,15H,14H2,1-2H3,(H,28,29)
InChIKeyZWOMVIATJHZYLW-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.98
Rot. Bonds6

About 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid

3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 172633038) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
PubChem CID172633038
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCC(C)Oc1ccc(-n2c(=O)n(Cc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H21ClN2O4/c1-15(2)31-20-9-7-19(8-10-20)27-22-13-18(25)6-11-21(22)26(24(27)30)14-16-4-3-5-17(12-16)23(28)29/h3-13,15H,14H2,1-2H3,(H,28,29)
InChIKeyZWOMVIATJHZYLW-UHFFFAOYSA-N
XLogP4.98
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
CID 172632998
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633007
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633080
3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid
CID 11530208
3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid
CID 174209444
ethyl 5-(3-chlorophenoxy)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68963470

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid (CID 172633038) is 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid is CC(C)Oc1ccc(-n2c(=O)n(Cc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is ZWOMVIATJHZYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-15(2)31-20-9-7-19(8-10-20)27-22-13-18(25)6-11-21(22)26(24(27)30)14-16-4-3-5-17(12-16)23(28)29/h3-13,15H,14H2,1-2H3,(H,28,29).
What are the key properties of 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid?
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 436.90 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 172633038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).