(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one

C12H9F2NO3 — CID 155172251

IUPAC(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one
SMILESC/C=C1/N=C(c2ccc(OC(F)F)cc2)OC1=O
InChIInChI=1S/C12H9F2NO3/c1-2-9-11(16)18-10(15-9)7-3-5-8(6-4-7)17-12(13)14/h2-6,12H,1H3/b9-2+
InChIKeyPJGDTLJJHVKMBH-XNWCZRBMSA-N
MW253.20 g/mol
LogP2.50
Rot. Bonds3

About (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one

(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one (PubChem CID 155172251) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one
PubChem CID155172251
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one
SMILESC/C=C1/N=C(c2ccc(OC(F)F)cc2)OC1=O
InChIInChI=1S/C12H9F2NO3/c1-2-9-11(16)18-10(15-9)7-3-5-8(6-4-7)17-12(13)14/h2-6,12H,1H3/b9-2+
InChIKeyPJGDTLJJHVKMBH-XNWCZRBMSA-N
XLogP2.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3328418
(4E)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 86809119
2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3644474
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663091
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668220
(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
CID 20834596
(4E)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689793
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689794
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
(4Z)-4-(1-benzofuran-2-ylmethylidene)-2-[3-(difluoromethoxy)phenyl]-1,3-oxazol-5-one
CID 24586775
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one (CID 155172251) is (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one is C/C=C1/N=C(c2ccc(OC(F)F)cc2)OC1=O.
What is the InChIKey of (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one?
The InChIKey is PJGDTLJJHVKMBH-XNWCZRBMSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-2-9-11(16)18-10(15-9)7-3-5-8(6-4-7)17-12(13)14/h2-6,12H,1H3/b9-2+.
What are the key properties of (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one?
(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one has a molecular weight of 253.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one is sourced from PubChem (CID 155172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).