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

C32H38N4O4 — CID 11757112

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C32H38N4O4/c1-5-7-9-29-33-20-27(35(29)21-25-14-16-26(17-15-25)31(38)40-4)19-28-30(37)34(18-8-6-2)32(39)36(28)22-24-12-10-23(3)11-13-24/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-
InChIKeyBWYSMJKVKAAMNK-USHMODERSA-N
MW542.68 g/mol
LogP5.97
Rot. Bonds12

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 11757112) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID11757112
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C32H38N4O4/c1-5-7-9-29-33-20-27(35(29)21-25-14-16-26(17-15-25)31(38)40-4)19-28-30(37)34(18-8-6-2)32(39)36(28)22-24-12-10-23(3)11-13-24/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-
InChIKeyBWYSMJKVKAAMNK-USHMODERSA-N
XLogP5.97
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 11757112) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)cc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is BWYSMJKVKAAMNK-USHMODERSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-5-7-9-29-33-20-27(35(29)21-25-14-16-26(17-15-25)31(38)40-4)19-28-30(37)34(18-8-6-2)32(39)36(28)22-24-12-10-23(3)11-13-24/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 542.68 g/mol, XLogP of 5.97, 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-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 11757112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).