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

C35H38N4O4 — CID 11757908

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C35H38N4O4/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3/b31-21-
InChIKeyWVOPASLTPNSNDT-YQYKVWLJSA-N
MW578.71 g/mol
LogP6.82
Rot. Bonds12

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 11757908) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID11757908
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C35H38N4O4/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3/b31-21-
InChIKeyWVOPASLTPNSNDT-YQYKVWLJSA-N
XLogP6.82
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.82
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-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 11757908) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is WVOPASLTPNSNDT-YQYKVWLJSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3/b31-21-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 578.71 g/mol, XLogP of 6.82, 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-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 11757908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).