2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole

C23H16ClFN4O — CID 53357870

IUPAC2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole
SMILESCOc1cc2nc(-c3c(F)cccc3Cl)[nH]c2cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H16ClFN4O/c1-30-20-11-18-17(27-23(28-18)21-15(24)8-5-9-16(21)25)10-14(20)22-26-12-19(29-22)13-6-3-2-4-7-13/h2-12H,1H3,(H,26,29)(H,27,28)
InChIKeyMPYSWWMABDMZBR-UHFFFAOYSA-N
MW418.86 g/mol
LogP6.09
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole

2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole (PubChem CID 53357870) has the molecular formula C23H16ClFN4O and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole
PubChem CID53357870
Molecular FormulaC23H16ClFN4O
Molecular Weight418.86 g/mol
Exact Mass418.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole
SMILESCOc1cc2nc(-c3c(F)cccc3Cl)[nH]c2cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H16ClFN4O/c1-30-20-11-18-17(27-23(28-18)21-15(24)8-5-9-16(21)25)10-14(20)22-26-12-19(29-22)13-6-3-2-4-7-13/h2-12H,1H3,(H,26,29)(H,27,28)
InChIKeyMPYSWWMABDMZBR-UHFFFAOYSA-N
XLogP6.09
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole (CID 53357870) is 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole is COc1cc2nc(-c3c(F)cccc3Cl)[nH]c2cc1-c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole?
The InChIKey is MPYSWWMABDMZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O/c1-30-20-11-18-17(27-23(28-18)21-15(24)8-5-9-16(21)25)10-14(20)22-26-12-19(29-22)13-6-3-2-4-7-13/h2-12H,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole?
2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole has a molecular weight of 418.86 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-methoxy-6-(5-phenyl-1H-imidazol-2-yl)-1H-benzimidazole is sourced from PubChem (CID 53357870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).