methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C32H38N4O4 — CID 10459992

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C32H38N4O4/c1-4-6-13-29-33-22-27(36(29)23-25-14-16-26(17-15-25)31(38)40-3)21-28-30(37)35(19-7-5-2)32(39)34(28)20-18-24-11-9-8-10-12-24/h8-12,14-17,21-22H,4-7,13,18-20,23H2,1-3H3/b28-21-
InChIKeyCXFPZCWCMDELAK-HFTWOUSFSA-N
MW542.68 g/mol
LogP5.71
Rot. Bonds13

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10459992) 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-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10459992
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C32H38N4O4/c1-4-6-13-29-33-22-27(36(29)23-25-14-16-26(17-15-25)31(38)40-3)21-28-30(37)35(19-7-5-2)32(39)34(28)20-18-24-11-9-8-10-12-24/h8-12,14-17,21-22H,4-7,13,18-20,23H2,1-3H3/b28-21-
InChIKeyCXFPZCWCMDELAK-HFTWOUSFSA-N
XLogP5.71
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.71
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-2,5-dioxo-3-(2-phenylethyl)imidazolidin-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-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10459992) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccccc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CXFPZCWCMDELAK-HFTWOUSFSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-4-6-13-29-33-22-27(36(29)23-25-14-16-26(17-15-25)31(38)40-3)21-28-30(37)35(19-7-5-2)32(39)34(28)20-18-24-11-9-8-10-12-24/h8-12,14-17,21-22H,4-7,13,18-20,23H2,1-3H3/b28-21-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 542.68 g/mol, XLogP of 5.71, 13 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-2,5-dioxo-3-(2-phenylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10459992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).