methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate

C27H24N2O4 — CID 126002853

IUPACmethyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)N=C2c2cccc(C)c2)cc1
InChIInChI=1S/C27H24N2O4/c1-4-33-23-14-12-22(13-15-23)29-25(21-7-5-6-18(2)16-21)28-24(26(29)30)17-19-8-10-20(11-9-19)27(31)32-3/h5-17H,4H2,1-3H3/b24-17+
InChIKeyLRTZDAVJTGERCH-JJIBRWJFSA-N
MW440.50 g/mol
LogP5.01
Rot. Bonds6

About methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate

methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate (PubChem CID 126002853) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
PubChem CID126002853
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namemethyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)N=C2c2cccc(C)c2)cc1
InChIInChI=1S/C27H24N2O4/c1-4-33-23-14-12-22(13-15-23)29-25(21-7-5-6-18(2)16-21)28-24(26(29)30)17-19-8-10-20(11-9-19)27(31)32-3/h5-17H,4H2,1-3H3/b24-17+
InChIKeyLRTZDAVJTGERCH-JJIBRWJFSA-N
XLogP5.01
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
CID 46497390
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(3-methylphenyl)imidazol-4-one
CID 5348654
methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
CID 1367677
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
CID 155758715
CID 155758715
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
CID 5298471
4-[4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-N-(4-methylphenyl)benzamide
CID 3842568

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate (CID 126002853) is methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate is CCOc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)N=C2c2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
The InChIKey is LRTZDAVJTGERCH-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-4-33-23-14-12-22(13-15-23)29-25(21-7-5-6-18(2)16-21)28-24(26(29)30)17-19-8-10-20(11-9-19)27(31)32-3/h5-17H,4H2,1-3H3/b24-17+.
What are the key properties of methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate?
methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-(4-ethoxyphenyl)-2-(3-methylphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 126002853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).