5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C27H19FN2O3 — CID 59267445

IUPAC5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H19FN2O3/c1-16-7-12-20(13-21(16)26(31)32)33-27-29-24-14-22(23(28)15-25(24)30-27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,29,30)(H,31,32)
InChIKeyAHMZQBGQVFQJKP-UHFFFAOYSA-N
MW438.46 g/mol
LogP6.83
Rot. Bonds5

About 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267445) has the molecular formula C27H19FN2O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267445
Molecular FormulaC27H19FN2O3
Molecular Weight438.46 g/mol
Exact Mass438.14
IUPAC Name5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C27H19FN2O3/c1-16-7-12-20(13-21(16)26(31)32)33-27-29-24-14-22(23(28)15-25(24)30-27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,29,30)(H,31,32)
InChIKeyAHMZQBGQVFQJKP-UHFFFAOYSA-N
XLogP6.83
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
CID 135567398
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
5-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 118053829
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
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
trans-4-[5-(4-Fluoro-phenyl)-1H-benzoimidazol-2-yl]-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 9979057
2-[4-(3,4-Dimethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10108984
3-[4-(5-Carbamoyl-1H-benzoimidazol-2-yl)-phenoxy]-benzoic acid
CID 10133911
2-[4-(Naphthalen-2-yloxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10293093

Frequently Asked Questions

What is the IUPAC name of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267445) is 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is AHMZQBGQVFQJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O3/c1-16-7-12-20(13-21(16)26(31)32)33-27-29-24-14-22(23(28)15-25(24)30-27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,29,30)(H,31,32).
What are the key properties of 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 438.46 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).