methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate

C18H14N2O3 — CID 136698334

IUPACmethyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/N=C(c3ccccc3)NC2=O)cc1
InChIInChI=1S/C18H14N2O3/c1-23-18(22)14-9-7-12(8-10-14)11-15-17(21)20-16(19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)/b15-11+
InChIKeySQBVAMHUQUBWKV-RVDMUPIBSA-N
MW306.32 g/mol
LogP2.39
Rot. Bonds3

About methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate

methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate (PubChem CID 136698334) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate
PubChem CID136698334
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namemethyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/N=C(c3ccccc3)NC2=O)cc1
InChIInChI=1S/C18H14N2O3/c1-23-18(22)14-9-7-12(8-10-14)11-15-17(21)20-16(19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)/b15-11+
InChIKeySQBVAMHUQUBWKV-RVDMUPIBSA-N
XLogP2.39
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate with MolForge

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Related Compounds

(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenyl-1H-imidazol-5-one
CID 136895149
(4E)-2-(4-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893529
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011
5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-dihydro-1,2,4-triazin-6-one
CID 2817107
(4E)-4-benzylidene-2-(2-methoxyphenyl)-1H-imidazol-5-one
CID 136893365
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-1H-imidazol-5-one
CID 135500373
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
(4Z)-2-(4-acetylanilino)-4-benzylidene-1H-imidazol-5-one
CID 135611096
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210
methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
CID 94845332
(4Z)-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-2-phenyl-1H-imidazol-5-one
CID 136895842
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate (CID 136698334) is methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/N=C(c3ccccc3)NC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate?
The InChIKey is SQBVAMHUQUBWKV-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-23-18(22)14-9-7-12(8-10-14)11-15-17(21)20-16(19-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)/b15-11+.
What are the key properties of methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate?
methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate has a molecular weight of 306.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 136698334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).