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

C21H21FN2O4 — CID 136894586

IUPAC(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3F)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H21FN2O4/c1-26-17-11-13(12-18(27-2)20(17)28-3)10-16-21(25)24-19(23-16)9-8-14-6-4-5-7-15(14)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,25)/b16-10+
InChIKeyCRFWBXLTSZTYFO-MHWRWJLKSA-N
MW384.41 g/mol
LogP3.35
Rot. Bonds7

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

(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136894586) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136894586
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3F)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H21FN2O4/c1-26-17-11-13(12-18(27-2)20(17)28-3)10-16-21(25)24-19(23-16)9-8-14-6-4-5-7-15(14)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,25)/b16-10+
InChIKeyCRFWBXLTSZTYFO-MHWRWJLKSA-N
XLogP3.35
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.35
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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Related Compounds

(4E)-4-benzylidene-2-[2-(2-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136893383
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895712
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136895921
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894491
(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895389
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136895118
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895234
(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136894907
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894323
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 136894586) is (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is COc1cc(/C=C2/N=C(CCc3ccccc3F)NC2=O)cc(OC)c1OC.
What is the InChIKey of (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is CRFWBXLTSZTYFO-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-26-17-11-13(12-18(27-2)20(17)28-3)10-16-21(25)24-19(23-16)9-8-14-6-4-5-7-15(14)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,25)/b16-10+.
What are the key properties of (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 384.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).