6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C22H17FN2O3 — CID 135313337

IUPAC6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2)c1F
InChIInChI=1S/C22H17FN2O3/c1-12-24-18-11-15(10-17(22(26)27)21(18)25-12)13-6-8-14(9-7-13)16-4-3-5-19(28-2)20(16)23/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyLGDMNDYHNVPAJK-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.05
Rot. Bonds4

About 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 135313337) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID135313337
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2)c1F
InChIInChI=1S/C22H17FN2O3/c1-12-24-18-11-15(10-17(22(26)27)21(18)25-12)13-6-8-14(9-7-13)16-4-3-5-19(28-2)20(16)23/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyLGDMNDYHNVPAJK-UHFFFAOYSA-N
XLogP5.05
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide
CID 1511
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450117
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid
CID 135456049
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 135559116
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135559122
US11028054, Example 52
CID 135313448
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
US11028054, Example 64
CID 146525450
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(4-methoxyphenyl)phenyl]butanedioic acid
CID 135559129
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 447498

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 135313337) is 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is COc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2)c1F.
What is the InChIKey of 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LGDMNDYHNVPAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-12-24-18-11-15(10-17(22(26)27)21(18)25-12)13-6-8-14(9-7-13)16-4-3-5-19(28-2)20(16)23/h3-11H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 376.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluoro-3-methoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135313337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).