(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C11H7F2NO2 — CID 96893973

IUPAC(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2cc(F)ccc2F)C(=O)O1
InChIInChI=1S/C11H7F2NO2/c1-6-14-10(11(15)16-6)5-7-4-8(12)2-3-9(7)13/h2-5H,1H3/b10-5+
InChIKeyWXPBRLXDFVOOBC-BJMVGYQFSA-N
MW223.18 g/mol
LogP2.28
Rot. Bonds1

About (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one

(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 96893973) has the molecular formula C11H7F2NO2 and a molecular weight of 223.18 g/mol. Its IUPAC name is (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID96893973
Molecular FormulaC11H7F2NO2
Molecular Weight223.18 g/mol
Exact Mass223.04
IUPAC Name(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2cc(F)ccc2F)C(=O)O1
InChIInChI=1S/C11H7F2NO2/c1-6-14-10(11(15)16-6)5-7-4-8(12)2-3-9(7)13/h2-5H,1H3/b10-5+
InChIKeyWXPBRLXDFVOOBC-BJMVGYQFSA-N
XLogP2.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.28
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

2-Methyl-4-(phenylmethylene)oxazol-5(4H)-one
CID 1551278
(Z)-4-Benzylidene-2-methyloxazol-5(4H)-one
CID 1551279
(4E)-4-[(2E)-3-phenylprop-2-enylidene]-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one
CID 6150155
(Z)-2-Methyl-4-(4-methylbenzylidene)oxazol-5(4H)-one
CID 1550070
4-Benzylidene-5-oxazolone
CID 272739
(4Z)-4-[(4-fluorophenyl)methylene]-2-methyl-oxazol-5-one
CID 2306688
(4Z)-2-[(E)-2-phenylethenyl]-4-[(E)-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6385545
(z)-Heptylphenazolone
CID 154585456
4-benzylidene-2-methyl-4H-oxazol-5-one
CID 94946
Methyl 2-azido-3-(4-fluorophenyl)prop-2-enoate
CID 53235647
2-cyclohexyl-4-(2-fluorobenzylidene)-1,3-oxazol-5(4H)-one
CID 786197
(4Z)-4-[(2-Fluorophenyl)methylidene]-2-[(1E)-2-(4-methylphenyl)ethenyl]-4,5-dihydro-1,3-oxazol-5-one
CID 5886500

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 96893973) is (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CC1=N/C(=C/c2cc(F)ccc2F)C(=O)O1.
What is the InChIKey of (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is WXPBRLXDFVOOBC-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H7F2NO2/c1-6-14-10(11(15)16-6)5-7-4-8(12)2-3-9(7)13/h2-5H,1H3/b10-5+.
What are the key properties of (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 223.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-difluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 96893973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).