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

C27H16F4N2O3 — CID 58073858

IUPAC2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccc(OCc5ccccc5)cc4)c(F)c3F)nc12
InChIInChI=1S/C27H16F4N2O3/c28-21-19(15-9-11-16(12-10-15)36-13-14-5-2-1-3-6-14)22(29)24(31)20(23(21)30)26-32-18-8-4-7-17(27(34)35)25(18)33-26/h1-12H,13H2,(H,32,33)(H,34,35)
InChIKeyTVZWJDAWOOEUEP-UHFFFAOYSA-N
MW492.43 g/mol
LogP6.73
Rot. Bonds6

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

2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073858) has the molecular formula C27H16F4N2O3 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073858
Molecular FormulaC27H16F4N2O3
Molecular Weight492.43 g/mol
Exact Mass492.11
IUPAC Name2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccc(OCc5ccccc5)cc4)c(F)c3F)nc12
InChIInChI=1S/C27H16F4N2O3/c28-21-19(15-9-11-16(12-10-15)36-13-14-5-2-1-3-6-14)22(29)24(31)20(23(21)30)26-32-18-8-4-7-17(27(34)35)25(18)33-26/h1-12H,13H2,(H,32,33)(H,34,35)
InChIKeyTVZWJDAWOOEUEP-UHFFFAOYSA-N
XLogP6.73
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 56.73
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 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073858) is 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccc(OCc5ccccc5)cc4)c(F)c3F)nc12.
What is the InChIKey of 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is TVZWJDAWOOEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F4N2O3/c28-21-19(15-9-11-16(12-10-15)36-13-14-5-2-1-3-6-14)22(29)24(31)20(23(21)30)26-32-18-8-4-7-17(27(34)35)25(18)33-26/h1-12H,13H2,(H,32,33)(H,34,35).
What are the key properties of 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid?
2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 492.43 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).