(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one

C13H13NO2 — CID 135050127

IUPAC(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C(\C)c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C13H13NO2/c1-8-4-6-11(7-5-8)9(2)12-13(15)16-10(3)14-12/h4-7H,1-3H3/b12-9+
InChIKeyJOQPVDUJAITTAJ-FMIVXFBMSA-N
MW215.25 g/mol
LogP2.70
Rot. Bonds1

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

(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one (PubChem CID 135050127) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one
PubChem CID135050127
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C(\C)c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C13H13NO2/c1-8-4-6-11(7-5-8)9(2)12-13(15)16-10(3)14-12/h4-7H,1-3H3/b12-9+
InChIKeyJOQPVDUJAITTAJ-FMIVXFBMSA-N
XLogP2.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one (CID 135050127) is (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one is CC1=N/C(=C(\C)c2ccc(C)cc2)C(=O)O1.
What is the InChIKey of (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one?
The InChIKey is JOQPVDUJAITTAJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8-4-6-11(7-5-8)9(2)12-13(15)16-10(3)14-12/h4-7H,1-3H3/b12-9+.
What are the key properties of (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one?
(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one has a molecular weight of 215.25 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 135050127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).