methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C31H42N4O4 — CID 10007312

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10007312) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 10007312
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CC2CCCCC2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C31H42N4O4/c1-4-6-13-28-32-20-26(34(28)21-24-14-16-25(17-15-24)30(37)39-3)19-27-29(36)33(18-7-5-2)31(38)35(27)22-23-11-9-8-10-12-23/h14-17,19-20,23H,4-13,18,21-22H2,1-3H3/b27-19-
• InChIKey: PGWSXNGQPHJZDH-DIBXZPPDSA-N
• XLogP: 6.05
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10007312) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CC2CCCCC2)n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is PGWSXNGQPHJZDH-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-4-6-13-28-32-20-26(34(28)21-24-14-16-25(17-15-24)30(37)39-3)19-27-29(36)33(18-7-5-2)31(38)35(27)22-23-11-9-8-10-12-23/h14-17,19-20,23H,4-13,18,21-22H2,1-3H3/b27-19-.

What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 534.70 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10007312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).