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

C18H13Cl2FN2O — CID 136895336

IUPAC(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one
SMILESO=C1NC(CCc2ccc(F)cc2)=N/C1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2FN2O/c19-14-7-3-12(9-15(14)20)10-16-18(24)23-17(22-16)8-4-11-1-5-13(21)6-2-11/h1-3,5-7,9-10H,4,8H2,(H,22,23,24)/b16-10+
InChIKeySVDWQDKWZKPCRU-MHWRWJLKSA-N
MW363.22 g/mol
LogP4.63
Rot. Bonds4

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

(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136895336) has the molecular formula C18H13Cl2FN2O and a molecular weight of 363.22 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one
PubChem CID136895336
Molecular FormulaC18H13Cl2FN2O
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one
SMILESO=C1NC(CCc2ccc(F)cc2)=N/C1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2FN2O/c19-14-7-3-12(9-15(14)20)10-16-18(24)23-17(22-16)8-4-11-1-5-13(21)6-2-11/h1-3,5-7,9-10H,4,8H2,(H,22,23,24)/b16-10+
InChIKeySVDWQDKWZKPCRU-MHWRWJLKSA-N
XLogP4.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895339
(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)-4-[(3-chlorophenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893964
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893335
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(4-ethylphenyl)methylidene]-1H-imidazol-5-one
CID 136893706
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-chlorophenyl)ethyl]-1H-imidazol-5-one
CID 136894695
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895394
(4E)-4-[(3-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893809
(4Z)-4-[(2-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136893590

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one (CID 136895336) is (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one is O=C1NC(CCc2ccc(F)cc2)=N/C1=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is SVDWQDKWZKPCRU-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O/c19-14-7-3-12(9-15(14)20)10-16-18(24)23-17(22-16)8-4-11-1-5-13(21)6-2-11/h1-3,5-7,9-10H,4,8H2,(H,22,23,24)/b16-10+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one has a molecular weight of 363.22 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136895336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).