(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one

C16H17NO4 — CID 108936245

IUPAC(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C1\N=C(C2CCOCC2)OC1=O
InChIInChI=1S/C16H17NO4/c1-19-14-5-3-2-4-12(14)10-13-16(18)21-15(17-13)11-6-8-20-9-7-11/h2-5,10-11H,6-9H2,1H3/b13-10-
InChIKeyVOBIWVAPQWTINO-RAXLEYEMSA-N
MW287.31 g/mol
LogP2.42
Rot. Bonds3

About (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one

(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one (PubChem CID 108936245) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
PubChem CID108936245
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C1\N=C(C2CCOCC2)OC1=O
InChIInChI=1S/C16H17NO4/c1-19-14-5-3-2-4-12(14)10-13-16(18)21-15(17-13)11-6-8-20-9-7-11/h2-5,10-11H,6-9H2,1H3/b13-10-
InChIKeyVOBIWVAPQWTINO-RAXLEYEMSA-N
XLogP2.42
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-cyclohexyl-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6952317
(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937389
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108937268
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 4093064
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
(4Z)-2-cyclohexyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 818189
2-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3420366
(4E)-2-cyclopentyl-4-[(3-ethyl-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937585
(4E)-2-cyclopentyl-4-[(2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893767

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one (CID 108936245) is (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one is COc1ccccc1/C=C1\N=C(C2CCOCC2)OC1=O.
What is the InChIKey of (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
The InChIKey is VOBIWVAPQWTINO-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-14-5-3-2-4-12(14)10-13-16(18)21-15(17-13)11-6-8-20-9-7-11/h2-5,10-11H,6-9H2,1H3/b13-10-.
What are the key properties of (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one?
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one has a molecular weight of 287.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).