(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C16H17NO4 — CID 108937753

IUPAC(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(C3CCC3)OC2=O)cc(OC)c1
InChIInChI=1S/C16H17NO4/c1-19-12-6-10(7-13(9-12)20-2)8-14-16(18)21-15(17-14)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3/b14-8+
InChIKeyCNMSJHNHLCFXJV-RIYZIHGNSA-N
MW287.31 g/mol
LogP2.80
Rot. Bonds4

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

(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937753) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937753
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(C3CCC3)OC2=O)cc(OC)c1
InChIInChI=1S/C16H17NO4/c1-19-12-6-10(7-13(9-12)20-2)8-14-16(18)21-15(17-14)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3/b14-8+
InChIKeyCNMSJHNHLCFXJV-RIYZIHGNSA-N
XLogP2.80
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.80
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-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 818189
(4E)-2-cyclopentyl-4-[(3-ethyl-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937585
(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937389
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7963822
4-benzylidene-2-cyclohexyl-1,3-oxazol-5-one
CID 2839077
(4E)-2-cyclohexyl-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6368562
(4E)-2-cyclopentyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935975
[4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 867110
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935933
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
CID 6952318

Frequently Asked Questions

What is the IUPAC name of (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937753) is (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(C3CCC3)OC2=O)cc(OC)c1.
What is the InChIKey of (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CNMSJHNHLCFXJV-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-12-6-10(7-13(9-12)20-2)8-14-16(18)21-15(17-14)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3/b14-8+.
What are the key properties of (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 287.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).