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

C21H22N2O4 — CID 135515997

IUPAC(4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCCc1ccc(C2=N/C(=C/c3ccc(OC)c(OC)c3OC)C(=O)N2)cc1
InChIInChI=1S/C21H22N2O4/c1-5-13-6-8-14(9-7-13)20-22-16(21(24)23-20)12-15-10-11-17(25-2)19(27-4)18(15)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)/b16-12+
InChIKeyWPTXHKZQJPTSJR-FOWTUZBSSA-N
MW366.42 g/mol
LogP3.19
Rot. Bonds6

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

(4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 135515997) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID135515997
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCCc1ccc(C2=N/C(=C/c3ccc(OC)c(OC)c3OC)C(=O)N2)cc1
InChIInChI=1S/C21H22N2O4/c1-5-13-6-8-14(9-7-13)20-22-16(21(24)23-20)12-15-10-11-17(25-2)19(27-4)18(15)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)/b16-12+
InChIKeyWPTXHKZQJPTSJR-FOWTUZBSSA-N
XLogP3.19
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 135515997) is (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is CCc1ccc(C2=N/C(=C/c3ccc(OC)c(OC)c3OC)C(=O)N2)cc1.
What is the InChIKey of (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is WPTXHKZQJPTSJR-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-5-13-6-8-14(9-7-13)20-22-16(21(24)23-20)12-15-10-11-17(25-2)19(27-4)18(15)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)/b16-12+.
What are the key properties of (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 366.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-ethylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 135515997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).