(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one

C18H14FNO2 — CID 108935994

IUPAC(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
SMILESO=C1OC(CCc2cccc(F)c2)=N/C1=C/c1ccccc1
InChIInChI=1S/C18H14FNO2/c19-15-8-4-7-14(11-15)9-10-17-20-16(18(21)22-17)12-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/b16-12+
InChIKeyZEPYGIPUCBARHP-FOWTUZBSSA-N
MW295.31 g/mol
LogP3.75
Rot. Bonds4

About (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one

(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108935994) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108935994
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
SMILESO=C1OC(CCc2cccc(F)c2)=N/C1=C/c1ccccc1
InChIInChI=1S/C18H14FNO2/c19-15-8-4-7-14(11-15)9-10-17-20-16(18(21)22-17)12-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/b16-12+
InChIKeyZEPYGIPUCBARHP-FOWTUZBSSA-N
XLogP3.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937091
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937466
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936804
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(3-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136894793

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one (CID 108935994) is (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one is O=C1OC(CCc2cccc(F)c2)=N/C1=C/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is ZEPYGIPUCBARHP-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H14FNO2/c19-15-8-4-7-14(11-15)9-10-17-20-16(18(21)22-17)12-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2/b16-12+.
What are the key properties of (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 295.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108935994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).