(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one

C20H19FN2O3 — CID 136895394

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(CCC2=N/C(=C/c3cc(F)ccc3OC)C(=O)N2)cc1
InChIInChI=1S/C20H19FN2O3/c1-25-16-7-3-13(4-8-16)5-10-19-22-17(20(24)23-19)12-14-11-15(21)6-9-18(14)26-2/h3-4,6-9,11-12H,5,10H2,1-2H3,(H,22,23,24)/b17-12+
InChIKeyMTIWNYUHMJPLNF-SFQUDFHCSA-N
MW354.38 g/mol
LogP3.34
Rot. Bonds6

About (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one

(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136895394) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
PubChem CID136895394
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(CCC2=N/C(=C/c3cc(F)ccc3OC)C(=O)N2)cc1
InChIInChI=1S/C20H19FN2O3/c1-25-16-7-3-13(4-8-16)5-10-19-22-17(20(24)23-19)12-14-11-15(21)6-9-18(14)26-2/h3-4,6-9,11-12H,5,10H2,1-2H3,(H,22,23,24)/b17-12+
InChIKeyMTIWNYUHMJPLNF-SFQUDFHCSA-N
XLogP3.34
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.34
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-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136895379
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136894476
(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895389
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894491
(4Z)-2-[2-(4-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893446
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894844
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895339
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136895369
(4E)-2-(2,6-dimethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895374
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one (CID 136895394) is (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one is COc1ccc(CCC2=N/C(=C/c3cc(F)ccc3OC)C(=O)N2)cc1.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is MTIWNYUHMJPLNF-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-25-16-7-3-13(4-8-16)5-10-19-22-17(20(24)23-19)12-14-11-15(21)6-9-18(14)26-2/h3-4,6-9,11-12H,5,10H2,1-2H3,(H,22,23,24)/b17-12+.
What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one has a molecular weight of 354.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136895394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).