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

C21H22N2O5 — CID 136894319

IUPAC(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(Cc3ccc(OC)c(OC)c3)NC2=O)cc1OC
InChIInChI=1S/C21H22N2O5/c1-25-16-7-5-13(10-18(16)27-3)9-15-21(24)23-20(22-15)12-14-6-8-17(26-2)19(11-14)28-4/h5-11H,12H2,1-4H3,(H,22,23,24)/b15-9+
InChIKeyPJTXWTLUCRSTSS-OQLLNIDSSA-N
MW382.42 g/mol
LogP2.83
Rot. Bonds7

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

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136894319) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136894319
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(Cc3ccc(OC)c(OC)c3)NC2=O)cc1OC
InChIInChI=1S/C21H22N2O5/c1-25-16-7-5-13(10-18(16)27-3)9-15-21(24)23-20(22-15)12-14-6-8-17(26-2)19(11-14)28-4/h5-11H,12H2,1-4H3,(H,22,23,24)/b15-9+
InChIKeyPJTXWTLUCRSTSS-OQLLNIDSSA-N
XLogP2.83
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
CID 136894115
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136893159
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894323
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895193
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894844
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136895915
(4E)-4-[(3-bromophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136894631
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136894476
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136895379
(4E)-2-cyclohexyl-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894294

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 136894319) is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one is COc1ccc(/C=C2/N=C(Cc3ccc(OC)c(OC)c3)NC2=O)cc1OC.
What is the InChIKey of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is PJTXWTLUCRSTSS-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-25-16-7-5-13(10-18(16)27-3)9-15-21(24)23-20(22-15)12-14-6-8-17(26-2)19(11-14)28-4/h5-11H,12H2,1-4H3,(H,22,23,24)/b15-9+.
What are the key properties of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 382.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).