(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one

C20H19ClN2O3 — CID 136894330

IUPAC(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3ccc(Cl)cc3)NC2=O)cc1OC
InChIInChI=1S/C20H19ClN2O3/c1-25-17-9-5-14(12-18(17)26-2)11-16-20(24)23-19(22-16)10-6-13-3-7-15(21)8-4-13/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,22,23,24)/b16-11+
InChIKeyKMHMEERNCPNJPG-LFIBNONCSA-N
MW370.84 g/mol
LogP3.86
Rot. Bonds6

About (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one

(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136894330) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136894330
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3ccc(Cl)cc3)NC2=O)cc1OC
InChIInChI=1S/C20H19ClN2O3/c1-25-17-9-5-14(12-18(17)26-2)11-16-20(24)23-19(22-16)10-6-13-3-7-15(21)8-4-13/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,22,23,24)/b16-11+
InChIKeyKMHMEERNCPNJPG-LFIBNONCSA-N
XLogP3.86
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894323
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894319
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895339
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893335
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123
(4E)-4-[(3-chlorophenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893964
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895336
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136895494
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895712
(4E)-4-[(3-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893809
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
CID 136894115

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 136894330) is (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one is COc1ccc(/C=C2/N=C(CCc3ccc(Cl)cc3)NC2=O)cc1OC.
What is the InChIKey of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is KMHMEERNCPNJPG-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-25-17-9-5-14(12-18(17)26-2)11-16-20(24)23-19(22-16)10-6-13-3-7-15(21)8-4-13/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,22,23,24)/b16-11+.
What are the key properties of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 370.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).