2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid

C22H16ClFN2O2 — CID 10644374

IUPAC2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C22H16ClFN2O2/c23-17-6-1-14(2-7-17)11-21-25-19-10-5-16(22(27)28)12-20(19)26(21)13-15-3-8-18(24)9-4-15/h1-10,12H,11,13H2,(H,27,28)
InChIKeyLNMZFNFUERKJGY-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.17
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid

2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 10644374) has the molecular formula C22H16ClFN2O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID10644374
Molecular FormulaC22H16ClFN2O2
Molecular Weight394.83 g/mol
Exact Mass394.09
IUPAC Name2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C22H16ClFN2O2/c23-17-6-1-14(2-7-17)11-21-25-19-10-5-16(22(27)28)12-20(19)26(21)13-15-3-8-18(24)9-4-15/h1-10,12H,11,13H2,(H,27,28)
InChIKeyLNMZFNFUERKJGY-UHFFFAOYSA-N
XLogP5.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dibenzyl-6-chlorobenzimidazole
CID 46311010
2-benzyl-1-[(4-fluorophenyl)methyl]benzimidazole
CID 709541
6-chloro-2-[(4-chlorophenyl)methyl]-1-ethylbenzimidazole
CID 46310462
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 169026139
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443
2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82774746
2-ethoxy-4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209544
2-[(4-fluorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]benzimidazole-5-carboxylic acid
CID 20886827
1-bromo-3-[(4-fluorophenyl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 84745466
2-[5-acetyl-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]acetic acid
CID 82142196

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid (CID 10644374) is 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is LNMZFNFUERKJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2/c23-17-6-1-14(2-7-17)11-21-25-19-10-5-16(22(27)28)12-20(19)26(21)13-15-3-8-18(24)9-4-15/h1-10,12H,11,13H2,(H,27,28).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid?
2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 394.83 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10644374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).