2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole

C31H26ClFN4O2 — CID 160947123

About 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole

2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole (PubChem CID 160947123) has the molecular formula C31H26ClFN4O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole
• PubChem CID: 160947123
• Molecular Formula: C31H26ClFN4O2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C)cc5n4CCOC)c(Cl)c3)n2)c(F)c1
• InChI: InChI=1S/C31H26ClFN4O2/c1-20-7-12-28-29(15-20)37(13-14-38-3)30(35-28)17-21-8-9-22(16-25(21)32)27-5-4-6-31(36-27)39-19-23-10-11-24(34-2)18-26(23)33/h4-12,15-16,18H,13-14,17,19H2,1,3H3
• InChIKey: OWXPZCGXOZLMAO-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 53.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The IUPAC name of 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole (CID 160947123) is 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

What is the SMILES notation for 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The canonical SMILES for 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C)cc5n4CCOC)c(Cl)c3)n2)c(F)c1.

What is the InChIKey of 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The InChIKey is OWXPZCGXOZLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O2/c1-20-7-12-28-29(15-20)37(13-14-38-3)30(35-28)17-21-8-9-22(16-25(21)32)27-5-4-6-31(36-27)39-19-23-10-11-24(34-2)18-26(23)33/h4-12,15-16,18H,13-14,17,19H2,1,3H3.

What are the key properties of 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole has a molecular weight of 541.03 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole is sourced from PubChem (CID 160947123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).