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

C32H27ClFN3O4 — CID 175511256

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

methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175511256) has the molecular formula C32H27ClFN3O4 and a molecular weight of 572.04 g/mol. Its IUPAC name is methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175511256
• Molecular Formula: C32H27ClFN3O4
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.17
• IUPAC Name: methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccnc4OCc4ccc(Cl)cc4F)cc3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H27ClFN3O4/c1-39-32(38)22-9-11-28-29(16-22)37(18-25-12-14-40-25)30(36-28)15-20-4-6-21(7-5-20)26-3-2-13-35-31(26)41-19-23-8-10-24(33)17-27(23)34/h2-11,13,16-17,25H,12,14-15,18-19H2,1H3
• InChIKey: GZIJNHGDARSBRD-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175511256) is methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccnc4OCc4ccc(Cl)cc4F)cc3)n(CC3CCO3)c2c1.

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

The InChIKey is GZIJNHGDARSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN3O4/c1-39-32(38)22-9-11-28-29(16-22)37(18-25-12-14-40-25)30(36-28)15-20-4-6-21(7-5-20)26-3-2-13-35-31(26)41-19-23-8-10-24(33)17-27(23)34/h2-11,13,16-17,25H,12,14-15,18-19H2,1H3.

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

methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 572.04 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175511256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).