methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate

C34H31ClFN3O4 — CID 156856845

About methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 156856845) has the molecular formula C34H31ClFN3O4 and a molecular weight of 600.09 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 156856845
• Molecular Formula: C34H31ClFN3O4
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.20
• IUPAC Name: methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(CC3CCCCO3)c2c1
• InChI: InChI=1S/C34H31ClFN3O4/c1-41-34(40)24-13-15-30-31(18-24)39(20-27-5-2-3-16-42-27)32(37-30)17-22-8-10-23(11-9-22)29-6-4-7-33(38-29)43-21-25-12-14-26(35)19-28(25)36/h4,6-15,18-19,27H,2-3,5,16-17,20-21H2,1H3
• InChIKey: AEAWKZYLSKJBCK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate (CID 156856845) is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(CC3CCCCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is AEAWKZYLSKJBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN3O4/c1-41-34(40)24-13-15-30-31(18-24)39(20-27-5-2-3-16-42-27)32(37-30)17-22-8-10-23(11-9-22)29-6-4-7-33(38-29)43-21-25-12-14-26(35)19-28(25)36/h4,6-15,18-19,27H,2-3,5,16-17,20-21H2,1H3.

What are the key properties of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 600.09 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156856845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).