(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C20H16FNO2 — CID 2203759

IUPAC(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESCCC(/C=C1\N=C(c2cccc(F)c2)OC1=O)=C\c1ccccc1
InChIInChI=1S/C20H16FNO2/c1-2-14(11-15-7-4-3-5-8-15)12-18-20(23)24-19(22-18)16-9-6-10-17(21)13-16/h3-13H,2H2,1H3/b14-11+,18-12-
InChIKeyYMWGYINMGFQDGV-UJUKKVGJSA-N
MW321.35 g/mol
LogP4.51
Rot. Bonds4

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

(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2203759) has the molecular formula C20H16FNO2 and a molecular weight of 321.35 g/mol. Its IUPAC name is (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2203759
Molecular FormulaC20H16FNO2
Molecular Weight321.35 g/mol
Exact Mass321.12
IUPAC Name(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESCCC(/C=C1\N=C(c2cccc(F)c2)OC1=O)=C\c1ccccc1
InChIInChI=1S/C20H16FNO2/c1-2-14(11-15-7-4-3-5-8-15)12-18-20(23)24-19(22-18)16-9-6-10-17(21)13-16/h3-13H,2H2,1H3/b14-11+,18-12-
InChIKeyYMWGYINMGFQDGV-UJUKKVGJSA-N
XLogP4.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.51
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)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
CID 876956
(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 171985814
(4Z)-2-(3-fluorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6009501
(4Z)-2-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6393867
(4E)-2-(3-chlorophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 689267
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4E)-4-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 6268001
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
(4E)-2-(3-fluorophenyl)-4-[(4-methylnaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
CID 19578690

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 2203759) is (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is CCC(/C=C1\N=C(c2cccc(F)c2)OC1=O)=C\c1ccccc1.
What is the InChIKey of (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is YMWGYINMGFQDGV-UJUKKVGJSA-N. The full InChI is InChI=1S/C20H16FNO2/c1-2-14(11-15-7-4-3-5-8-15)12-18-20(23)24-19(22-18)16-9-6-10-17(21)13-16/h3-13H,2H2,1H3/b14-11+,18-12-.
What are the key properties of (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 321.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E)-2-benzylidenebutylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2203759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).