methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate

C29H28N2O5 — CID 3764375

IUPACmethyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
SMILESCCOc1ccc(C=C2N=C(c3ccc(C)cc3)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC
InChIInChI=1S/C29H28N2O5/c1-5-35-25-16-9-20(18-26(25)36-6-2)17-24-28(32)31(23-14-12-22(13-15-23)29(33)34-4)27(30-24)21-10-7-19(3)8-11-21/h7-18H,5-6H2,1-4H3
InChIKeyKVULIJNSTYUSLE-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.41
Rot. Bonds8

About methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate

methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate (PubChem CID 3764375) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
PubChem CID3764375
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namemethyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
SMILESCCOc1ccc(C=C2N=C(c3ccc(C)cc3)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC
InChIInChI=1S/C29H28N2O5/c1-5-35-25-16-9-20(18-26(25)36-6-2)17-24-28(32)31(23-14-12-22(13-15-23)29(33)34-4)27(30-24)21-10-7-19(3)8-11-21/h7-18H,5-6H2,1-4H3
InChIKeyKVULIJNSTYUSLE-UHFFFAOYSA-N
XLogP5.41
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
CID 126002853
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)-3-(4-methylphenyl)imidazol-4-one
CID 2067551
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 5160309
methyl 4-[(5E)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126224780
(5E)-3-(4-bromophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-(2-methylphenyl)imidazol-4-one
CID 2066854
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126054762
N-[4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 1274962
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 1371884
(5Z)-3-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 6066849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate (CID 3764375) is methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate is CCOc1ccc(C=C2N=C(c3ccc(C)cc3)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC.
What is the InChIKey of methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate?
The InChIKey is KVULIJNSTYUSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-5-35-25-16-9-20(18-26(25)36-6-2)17-24-28(32)31(23-14-12-22(13-15-23)29(33)34-4)27(30-24)21-10-7-19(3)8-11-21/h7-18H,5-6H2,1-4H3.
What are the key properties of methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate?
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate is sourced from PubChem (CID 3764375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).