(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one

C19H16F2N2O2 — CID 136895123

IUPAC(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3cccc(F)c3)NC2=O)cc1F
InChIInChI=1S/C19H16F2N2O2/c1-25-17-7-5-13(10-15(17)21)11-16-19(24)23-18(22-16)8-6-12-3-2-4-14(20)9-12/h2-5,7,9-11H,6,8H2,1H3,(H,22,23,24)/b16-11+
InChIKeyDOCJKYAKGFZZSP-LFIBNONCSA-N
MW342.35 g/mol
LogP3.48
Rot. Bonds5

About (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one

(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136895123) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
PubChem CID136895123
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3cccc(F)c3)NC2=O)cc1F
InChIInChI=1S/C19H16F2N2O2/c1-25-17-7-5-13(10-15(17)21)11-16-19(24)23-18(22-16)8-6-12-3-2-4-14(20)9-12/h2-5,7,9-11H,6,8H2,1H3,(H,22,23,24)/b16-11+
InChIKeyDOCJKYAKGFZZSP-LFIBNONCSA-N
XLogP3.48
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136895118
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4E)-4-[(3-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136894793
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895394
(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)-2-[2-(3-chlorophenyl)ethyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895928
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(4-ethylphenyl)methylidene]-1H-imidazol-5-one
CID 136893706
(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894586
(4E)-4-[(3-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893809

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one (CID 136895123) is (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one is COc1ccc(/C=C2/N=C(CCc3cccc(F)c3)NC2=O)cc1F.
What is the InChIKey of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is DOCJKYAKGFZZSP-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-25-17-7-5-13(10-15(17)21)11-16-19(24)23-18(22-16)8-6-12-3-2-4-14(20)9-12/h2-5,7,9-11H,6,8H2,1H3,(H,22,23,24)/b16-11+.
What are the key properties of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one has a molecular weight of 342.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136895123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).