2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate

C24H25ClN2O5 — CID 4015764

IUPAC2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate
SMILESCCOc1ccc(C=C2N=C(c3ccc(Cl)cc3)N(CCOC(C)=O)C2=O)cc1OCC
InChIInChI=1S/C24H25ClN2O5/c1-4-30-21-11-6-17(15-22(21)31-5-2)14-20-24(29)27(12-13-32-16(3)28)23(26-20)18-7-9-19(25)10-8-18/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeyFDGAXPLOPRLIRI-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.33
Rot. Bonds9

About 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate

2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate (PubChem CID 4015764) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate
PubChem CID4015764
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate
SMILESCCOc1ccc(C=C2N=C(c3ccc(Cl)cc3)N(CCOC(C)=O)C2=O)cc1OCC
InChIInChI=1S/C24H25ClN2O5/c1-4-30-21-11-6-17(15-22(21)31-5-2)14-20-24(29)27(12-13-32-16(3)28)23(26-20)18-7-9-19(25)10-8-18/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeyFDGAXPLOPRLIRI-UHFFFAOYSA-N
XLogP4.33
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 5160309
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
(5Z)-2-(4-butoxyphenyl)-3-[2-[(4E)-2-(4-butoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
CID 6532750
methyl 4-[4-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)-5-oxoimidazol-1-yl]benzoate
CID 3764375
(5Z)-2-(4-tert-butylphenyl)-3-[6-[(4E)-2-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
CID 17038724
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imidazol-4-one
CID 91989029
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4688991
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 124663714
[4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 126196876
2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874677

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate?
The IUPAC name of 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate (CID 4015764) is 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate is CCOc1ccc(C=C2N=C(c3ccc(Cl)cc3)N(CCOC(C)=O)C2=O)cc1OCC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate?
The InChIKey is FDGAXPLOPRLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-4-30-21-11-6-17(15-22(21)31-5-2)14-20-24(29)27(12-13-32-16(3)28)23(26-20)18-7-9-19(25)10-8-18/h6-11,14-15H,4-5,12-13H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate?
2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate has a molecular weight of 456.93 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate is sourced from PubChem (CID 4015764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).