5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid

C21H14ClFN2O3 — CID 172632809

IUPAC5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cn2c(=O)n(-c3ccccc3)c3cc(Cl)ccc32)ccc1F
InChIInChI=1S/C21H14ClFN2O3/c22-14-7-9-18-19(11-14)25(15-4-2-1-3-5-15)21(28)24(18)12-13-6-8-17(23)16(10-13)20(26)27/h1-11H,12H2,(H,26,27)
InChIKeyRUHRPFBGMWEJCR-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.33
Rot. Bonds4

About 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid

5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 172632809) has the molecular formula C21H14ClFN2O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID172632809
Molecular FormulaC21H14ClFN2O3
Molecular Weight396.81 g/mol
Exact Mass396.07
IUPAC Name5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cn2c(=O)n(-c3ccccc3)c3cc(Cl)ccc32)ccc1F
InChIInChI=1S/C21H14ClFN2O3/c22-14-7-9-18-19(11-14)25(15-4-2-1-3-5-15)21(28)24(18)12-13-6-8-17(23)16(10-13)20(26)27/h1-11H,12H2,(H,26,27)
InChIKeyRUHRPFBGMWEJCR-UHFFFAOYSA-N
XLogP4.33
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[4-(Azetidine-1-carbonyl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633083
4-[3-(2,6-Dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]benzoic acid
CID 91886071
4-[3-(2,6-Dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-2-fluorobenzoic acid
CID 118007780
4-[3-(2,6-Dichlorobenzoyl)-7-fluoro-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
CID 118007810
4-[3-[(2,6-Dichlorophenyl)methyl]-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
CID 118007827
4-[3-(2,6-Dichlorobenzoyl)-6-fluoro-2-oxobenzimidazol-1-yl]benzoic acid
CID 118007836
4-[3-(2,6-Dichlorobenzoyl)-2-oxobenzimidazol-1-yl]-3-fluorobenzoic acid
CID 118007838
4-[(3-chloro-4-fluoro-N-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino)methyl]-3-fluorobenzoic acid
CID 134584111
4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4-fluoroanilino)methyl]-3-fluorobenzoic acid
CID 134584129
4-[(3-chloro-N-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-fluoroanilino)methyl]-3-fluorobenzoic acid
CID 134584305
4-(3-Benzyl-7-fluoro-2-oxobenzimidazol-1-yl)benzoic acid
CID 141405985
4-[3-[(2,6-Dichlorophenyl)methyl]-7-fluoro-2-oxobenzimidazol-1-yl]benzoic acid
CID 141405995

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid (CID 172632809) is 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid is O=C(O)c1cc(Cn2c(=O)n(-c3ccccc3)c3cc(Cl)ccc32)ccc1F.
What is the InChIKey of 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is RUHRPFBGMWEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O3/c22-14-7-9-18-19(11-14)25(15-4-2-1-3-5-15)21(28)24(18)12-13-6-8-17(23)16(10-13)20(26)27/h1-11H,12H2,(H,26,27).
What are the key properties of 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid?
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 396.81 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172632809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).