methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate

C37H45ClN4O4 — CID 139751042

About methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 139751042) has the molecular formula C37H45ClN4O4 and a molecular weight of 645.24 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 139751042
• Molecular Formula: C37H45ClN4O4
• Molecular Weight: 645.24 g/mol
• Exact Mass: 644.31
• IUPAC Name: methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCCc1nc(Cl)c(COCCCN2CCN(c3ccccc3OC)CC2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
• InChI: InChI=1S/C37H45ClN4O4/c1-4-5-15-35-39-36(38)33(27-46-25-10-20-40-21-23-41(24-22-40)32-13-8-9-14-34(32)44-2)42(35)26-28-16-18-29(19-17-28)30-11-6-7-12-31(30)37(43)45-3/h6-9,11-14,16-19H,4-5,10,15,20-27H2,1-3H3
• InChIKey: HJIXKZGCOCOCJK-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 69.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.24
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 139751042) is methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(Cl)c(COCCCN2CCN(c3ccccc3OC)CC2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.

What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is HJIXKZGCOCOCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN4O4/c1-4-5-15-35-39-36(38)33(27-46-25-10-20-40-21-23-41(24-22-40)32-13-8-9-14-34(32)44-2)42(35)26-28-16-18-29(19-17-28)30-11-6-7-12-31(30)37(43)45-3/h6-9,11-14,16-19H,4-5,10,15,20-27H2,1-3H3.

What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate?

methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 645.24 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 139751042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).