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

C15H17NO2 — CID 108936083

IUPAC(4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(CC(C)C)OC2=O)cc1
InChIInChI=1S/C15H17NO2/c1-10(2)8-14-16-13(15(17)18-14)9-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3/b13-9+
InChIKeyQCGWZFHAWWBVMQ-UKTHLTGXSA-N
MW243.31 g/mol
LogP3.34
Rot. Bonds3

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

(4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one (PubChem CID 108936083) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one
PubChem CID108936083
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(CC(C)C)OC2=O)cc1
InChIInChI=1S/C15H17NO2/c1-10(2)8-14-16-13(15(17)18-14)9-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3/b13-9+
InChIKeyQCGWZFHAWWBVMQ-UKTHLTGXSA-N
XLogP3.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one
CID 108935847
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(4-ethylphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 108936192
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936088
(4Z)-4-[[4-(dipropylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6138690

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one (CID 108936083) is (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one is Cc1ccc(/C=C2/N=C(CC(C)C)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one?
The InChIKey is QCGWZFHAWWBVMQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)8-14-16-13(15(17)18-14)9-12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3/b13-9+.
What are the key properties of (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one?
(4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one has a molecular weight of 243.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).