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

C28H18F4N2O3 — CID 88582999

IUPAC6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccc(OCc5ccccc5)c4)c(F)c3F)[nH]c2c1
InChIInChI=1S/C28H18F4N2O3/c1-14-10-18(28(35)36)26-19(11-14)33-27(34-26)21-24(31)22(29)20(23(30)25(21)32)16-8-5-9-17(12-16)37-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,33,34)(H,35,36)
InChIKeyGNXONVGAKKOVMS-UHFFFAOYSA-N
MW506.46 g/mol
LogP7.04
Rot. Bonds6

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

6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 88582999) has the molecular formula C28H18F4N2O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID88582999
Molecular FormulaC28H18F4N2O3
Molecular Weight506.46 g/mol
Exact Mass506.13
IUPAC Name6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccc(OCc5ccccc5)c4)c(F)c3F)[nH]c2c1
InChIInChI=1S/C28H18F4N2O3/c1-14-10-18(28(35)36)26-19(11-14)33-27(34-26)21-24(31)22(29)20(23(30)25(21)32)16-8-5-9-17(12-16)37-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,33,34)(H,35,36)
InChIKeyGNXONVGAKKOVMS-UHFFFAOYSA-N
XLogP7.04
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 88582999) is 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccc(OCc5ccccc5)c4)c(F)c3F)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is GNXONVGAKKOVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4N2O3/c1-14-10-18(28(35)36)26-19(11-14)33-27(34-26)21-24(31)22(29)20(23(30)25(21)32)16-8-5-9-17(12-16)37-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 506.46 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2,3,5,6-tetrafluoro-4-(3-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 88582999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).