methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate

C33H29ClF3N3O3 — CID 158549728

About methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate

methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate (PubChem CID 158549728) has the molecular formula C33H29ClF3N3O3 and a molecular weight of 608.06 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
• PubChem CID: 158549728
• Molecular Formula: C33H29ClF3N3O3
• Molecular Weight: 608.06 g/mol
• Exact Mass: 607.18
• IUPAC Name: methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCN(C)C)c2c1
• InChI: InChI=1S/C33H29ClF3N3O3/c1-39(2)12-13-40-30-15-23(33(41)42-3)8-11-29(30)38-32(40)17-22-5-4-20(14-27(22)36)21-7-10-26(35)31(16-21)43-19-24-6-9-25(34)18-28(24)37/h4-11,14-16,18H,12-13,17,19H2,1-3H3
• InChIKey: MNHCHHCFYXOZOT-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.06
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate (CID 158549728) is methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCN(C)C)c2c1.

What is the InChIKey of methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate?

The InChIKey is MNHCHHCFYXOZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF3N3O3/c1-39(2)12-13-40-30-15-23(33(41)42-3)8-11-29(30)38-32(40)17-22-5-4-20(14-27(22)36)21-7-10-26(35)31(16-21)43-19-24-6-9-25(34)18-28(24)37/h4-11,14-16,18H,12-13,17,19H2,1-3H3.

What are the key properties of methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate has a molecular weight of 608.06 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 158549728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).