6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C28H21FN2O3 — CID 135313341

IUPAC6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4cc(F)cc(OCc5ccccc5)c4)cc3)cc2[nH]1
InChIInChI=1S/C28H21FN2O3/c1-17-30-26-14-22(13-25(28(32)33)27(26)31-17)20-9-7-19(8-10-20)21-11-23(29)15-24(12-21)34-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,30,31)(H,32,33)
InChIKeyPLSJNCHBVSTWAV-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.62
Rot. Bonds6

About 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 135313341) has the molecular formula C28H21FN2O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID135313341
Molecular FormulaC28H21FN2O3
Molecular Weight452.49 g/mol
Exact Mass452.15
IUPAC Name6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4cc(F)cc(OCc5ccccc5)c4)cc3)cc2[nH]1
InChIInChI=1S/C28H21FN2O3/c1-17-30-26-14-22(13-25(28(32)33)27(26)31-17)20-9-7-19(8-10-20)21-11-23(29)15-24(12-21)34-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,30,31)(H,32,33)
InChIKeyPLSJNCHBVSTWAV-UHFFFAOYSA-N
XLogP6.62
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 135313341) is 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4cc(F)cc(OCc5ccccc5)c4)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is PLSJNCHBVSTWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O3/c1-17-30-26-14-22(13-25(28(32)33)27(26)31-17)20-9-7-19(8-10-20)21-11-23(29)15-24(12-21)34-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluoro-5-phenylmethoxyphenyl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135313341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).