3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid

C18H17FN2O2 — CID 94748004

IUPAC3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
SMILESCc1cc2nc(-c3ccc(F)cc3)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C18H17FN2O2/c1-11-9-15-16(10-12(11)2)21(8-7-17(22)23)18(20-15)13-3-5-14(19)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKeyGYTSVEAFTVACMI-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.93
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid

3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid (PubChem CID 94748004) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
PubChem CID94748004
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
SMILESCc1cc2nc(-c3ccc(F)cc3)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C18H17FN2O2/c1-11-9-15-16(10-12(11)2)21(8-7-17(22)23)18(20-15)13-3-5-14(19)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKeyGYTSVEAFTVACMI-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
4-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butan-1-amine
CID 94748001
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
CID 82146187
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
CID 82145355
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanethioamide
CID 82149852
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
CID 115949439
3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid
CID 82005765

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid (CID 94748004) is 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid is Cc1cc2nc(-c3ccc(F)cc3)n(CCC(=O)O)c2cc1C.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid?
The InChIKey is GYTSVEAFTVACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11-9-15-16(10-12(11)2)21(8-7-17(22)23)18(20-15)13-3-5-14(19)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid?
3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid has a molecular weight of 312.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 94748004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).