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

C16H17NO3 — CID 108937389

IUPAC(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C)cc1/C=C1/N=C(C2CCC2)OC1=O
InChIInChI=1S/C16H17NO3/c1-10-6-7-14(19-2)12(8-10)9-13-16(18)20-15(17-13)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3/b13-9+
InChIKeyQEJICUNIAWMRPU-UKTHLTGXSA-N
MW271.32 g/mol
LogP3.10
Rot. Bonds3

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

(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937389) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937389
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C)cc1/C=C1/N=C(C2CCC2)OC1=O
InChIInChI=1S/C16H17NO3/c1-10-6-7-14(19-2)12(8-10)9-13-16(18)20-15(17-13)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3/b13-9+
InChIKeyQEJICUNIAWMRPU-UKTHLTGXSA-N
XLogP3.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.10
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

(4Z)-2-cyclohexyl-4-[(2,4-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937482
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108936245
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 4093064
(4E)-2-cyclopentyl-4-[(3-ethyl-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937585
(4E)-2-cyclobutyl-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937753
(4Z)-2-cyclohexyl-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6952317
(4Z)-2-cyclohexyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 818189
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 13080921
(4E)-2-(2,6-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937456
(4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6084787

Frequently Asked Questions

What is the IUPAC name of (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 108937389) is (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C)cc1/C=C1/N=C(C2CCC2)OC1=O.
What is the InChIKey of (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is QEJICUNIAWMRPU-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-6-7-14(19-2)12(8-10)9-13-16(18)20-15(17-13)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3/b13-9+.
What are the key properties of (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 271.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).