3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid

C25H21ClFN3O4 — CID 172633080

IUPAC3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3c(F)c(Cl)ccc32)c1
InChIInChI=1S/C25H21ClFN3O4/c26-20-8-9-21-23(22(20)27)30(19-6-4-18(5-7-19)28-10-12-34-13-11-28)25(33)29(21)15-16-2-1-3-17(14-16)24(31)32/h1-9,14H,10-13,15H2,(H,31,32)
InChIKeyZHNQDYJXZONVJB-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.17
Rot. Bonds5

About 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid

3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 172633080) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID172633080
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Name3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3c(F)c(Cl)ccc32)c1
InChIInChI=1S/C25H21ClFN3O4/c26-20-8-9-21-23(22(20)27)30(19-6-4-18(5-7-19)28-10-12-34-13-11-28)25(33)29(21)15-16-2-1-3-17(14-16)24(31)32/h1-9,14H,10-13,15H2,(H,31,32)
InChIKeyZHNQDYJXZONVJB-UHFFFAOYSA-N
XLogP4.17
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172633182
methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632737
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038
5-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 172633023
benzene;5-methyl-1-(3-morpholin-4-ylphenyl)-4-(piperazine-1-carbonyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]imidazol-2-one
CID 143725198
2-[[5-chloro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 172632971
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633007
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703
3-[[5-chloro-3-[4-(oxan-4-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172632766
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 172633080) is 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCOCC4)cc3)c3c(F)c(Cl)ccc32)c1.
What is the InChIKey of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is ZHNQDYJXZONVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c26-20-8-9-21-23(22(20)27)30(19-6-4-18(5-7-19)28-10-12-34-13-11-28)25(33)29(21)15-16-2-1-3-17(14-16)24(31)32/h1-9,14H,10-13,15H2,(H,31,32).
What are the key properties of 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 481.91 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-fluoro-3-(4-morpholin-4-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 172633080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).