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

C31H36Cl2N4O4 — CID 19919840

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride (PubChem CID 19919840) has the molecular formula C31H36Cl2N4O4 and a molecular weight of 599.56 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
• PubChem CID: 19919840
• Molecular Formula: C31H36Cl2N4O4
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.21
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccc2Cl)n1Cc1ccc(C(=O)OC)cc1.Cl
• InChI: InChI=1S/C31H35ClN4O4.ClH/c1-4-6-12-28-33-19-25(35(28)20-22-13-15-23(16-14-22)30(38)40-3)18-27-29(37)34(17-7-5-2)31(39)36(27)21-24-10-8-9-11-26(24)32;/h8-11,13-16,18-19H,4-7,12,17,20-21H2,1-3H3;1H/b27-18-
• InChIKey: QKSLRBUFXKOFOD-WOWWZAAFSA-N
• XLogP: 6.74
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	6.74
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-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?

The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride (CID 19919840) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride.

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

The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccc2Cl)n1Cc1ccc(C(=O)OC)cc1.Cl.

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

The InChIKey is QKSLRBUFXKOFOD-WOWWZAAFSA-N. The full InChI is InChI=1S/C31H35ClN4O4.ClH/c1-4-6-12-28-33-19-25(35(28)20-22-13-15-23(16-14-22)30(38)40-3)18-27-29(37)34(17-7-5-2)31(39)36(27)21-24-10-8-9-11-26(24)32;/h8-11,13-16,18-19H,4-7,12,17,20-21H2,1-3H3;1H/b27-18-;.

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 599.56 g/mol, XLogP of 6.74, 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-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 19919840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).