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

C37H40N4O4 — CID 10054387

IUPACmethyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2C(c2ccccc2)c2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C37H40N4O4/c1-4-6-18-33-38-25-31(40(33)26-27-19-21-30(22-20-27)36(43)45-3)24-32-35(42)39(23-7-5-2)37(44)41(32)34(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,19-22,24-25,34H,4-7,18,23,26H2,1-3H3/b32-24-
InChIKeyAFEZFXAMXLGUTD-TZHWMEPESA-N
MW604.75 g/mol
LogP7.26
Rot. Bonds13

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

methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate (PubChem CID 10054387) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate
PubChem CID10054387
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Namemethyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2C(c2ccccc2)c2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C37H40N4O4/c1-4-6-18-33-38-25-31(40(33)26-27-19-21-30(22-20-27)36(43)45-3)24-32-35(42)39(23-7-5-2)37(44)41(32)34(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,19-22,24-25,34H,4-7,18,23,26H2,1-3H3/b32-24-
InChIKeyAFEZFXAMXLGUTD-TZHWMEPESA-N
XLogP7.26
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.26
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-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 10227615
ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
4-[[2-butyl-5-[(E)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10480309
4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
benzyl N-[3-[[(1R)-2-[(2S)-2-[5-[4-[4-(butanoylamino)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 156010882
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-(4-benzamidophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156018062
benzyl N-[4-[[(1R)-2-[(2S)-2-[5-[4-[4-[[4-(methoxymethyl)benzoyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-oxobutyl]carbamate
CID 156019700
4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 9979771
4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10005890
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10007306
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10007312
4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10027175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate (CID 10054387) is methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2C(c2ccccc2)c2ccccc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
The InChIKey is AFEZFXAMXLGUTD-TZHWMEPESA-N. The full InChI is InChI=1S/C37H40N4O4/c1-4-6-18-33-38-25-31(40(33)26-27-19-21-30(22-20-27)36(43)45-3)24-32-35(42)39(23-7-5-2)37(44)41(32)34(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,19-22,24-25,34H,4-7,18,23,26H2,1-3H3/b32-24-.
What are the key properties of methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate?
methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate has a molecular weight of 604.75 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(Z)-(3-benzhydryl-1-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10054387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).