4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid

C26H21FN4O3 — CID 22063917

IUPAC4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)O)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3-c2ccccc2C)ccc1F
InChIInChI=1S/C26H21FN4O3/c1-14-6-4-5-7-19(14)31-20-11-9-17(13-21(20)30(3)26(31)34)23-22(28-24(29-23)25(32)33)16-8-10-18(27)15(2)12-16/h4-13H,1-3H3,(H,28,29)(H,32,33)
InChIKeyXIAVKFVPRNJQJY-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.84
Rot. Bonds4

About 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid

4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid (PubChem CID 22063917) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid
PubChem CID22063917
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid
SMILESCc1cc(-c2nc(C(=O)O)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3-c2ccccc2C)ccc1F
InChIInChI=1S/C26H21FN4O3/c1-14-6-4-5-7-19(14)31-20-11-9-17(13-21(20)30(3)26(31)34)23-22(28-24(29-23)25(32)33)16-8-10-18(27)15(2)12-16/h4-13H,1-3H3,(H,28,29)(H,32,33)
InChIKeyXIAVKFVPRNJQJY-UHFFFAOYSA-N
XLogP4.84
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid (CID 22063917) is 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid is Cc1cc(-c2nc(C(=O)O)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3-c2ccccc2C)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid?
The InChIKey is XIAVKFVPRNJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-14-6-4-5-7-19(14)31-20-11-9-17(13-21(20)30(3)26(31)34)23-22(28-24(29-23)25(32)33)16-8-10-18(27)15(2)12-16/h4-13H,1-3H3,(H,28,29)(H,32,33).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid?
4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-5-[3-methyl-1-(2-methylphenyl)-2-oxobenzimidazol-5-yl]-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 22063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).