[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C18H11F2NO4 — CID 34086596

IUPAC[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2\N=C(c3ccc(F)cc3F)OC2=O)c1
InChIInChI=1S/C18H11F2NO4/c1-10(22)24-13-4-2-3-11(7-13)8-16-18(23)25-17(21-16)14-6-5-12(19)9-15(14)20/h2-9H,1H3/b16-8-
InChIKeyURXUABYMASJWLW-PXNMLYILSA-N
MW343.29 g/mol
LogP3.23
Rot. Bonds3

About [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 34086596) has the molecular formula C18H11F2NO4 and a molecular weight of 343.29 g/mol. Its IUPAC name is [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID34086596
Molecular FormulaC18H11F2NO4
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2\N=C(c3ccc(F)cc3F)OC2=O)c1
InChIInChI=1S/C18H11F2NO4/c1-10(22)24-13-4-2-3-11(7-13)8-16-18(23)25-17(21-16)14-6-5-12(19)9-15(14)20/h2-9H,1H3/b16-8-
InChIKeyURXUABYMASJWLW-PXNMLYILSA-N
XLogP3.23
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6513235
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
(4Z)-2-(2,4-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 27858211
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 740152
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
[3-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 9052597
[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate
CID 175547428
[3-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2288697
[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2915550
[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3331268
(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 2203832
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 34086596) is [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C2\N=C(c3ccc(F)cc3F)OC2=O)c1.
What is the InChIKey of [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is URXUABYMASJWLW-PXNMLYILSA-N. The full InChI is InChI=1S/C18H11F2NO4/c1-10(22)24-13-4-2-3-11(7-13)8-16-18(23)25-17(21-16)14-6-5-12(19)9-15(14)20/h2-9H,1H3/b16-8-.
What are the key properties of [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 343.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 34086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).