methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C34H29F2N3O5 — CID 156731364

About methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 156731364) has the molecular formula C34H29F2N3O5 and a molecular weight of 597.62 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 156731364
• Molecular Formula: C34H29F2N3O5
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.21
• IUPAC Name: methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2ccc(-c3cc(OC)cc(OCc4ccc(C#N)cc4F)c3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C34H29F2N3O5/c1-41-11-10-39-32-16-24(34(40)43-3)8-9-31(32)38-33(39)17-23-7-6-22(15-30(23)36)26-13-27(42-2)18-28(14-26)44-20-25-5-4-21(19-37)12-29(25)35/h4-9,12-16,18H,10-11,17,20H2,1-3H3
• InChIKey: IFCWXHYYKICQBD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 95.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 156731364) is methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cc(OC)cc(OCc4ccc(C#N)cc4F)c3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is IFCWXHYYKICQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N3O5/c1-41-11-10-39-32-16-24(34(40)43-3)8-9-31(32)38-33(39)17-23-7-6-22(15-30(23)36)26-13-27(42-2)18-28(14-26)44-20-25-5-4-21(19-37)12-29(25)35/h4-9,12-16,18H,10-11,17,20H2,1-3H3.

What are the key properties of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 597.62 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156731364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).