4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one

C13H14N2O2 — CID 3531411

IUPAC4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCC(=C1N=C(c2ccccc2)OC1=O)N(C)C
InChIInChI=1S/C13H14N2O2/c1-9(15(2)3)11-13(16)17-12(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyQOVWXSIIFZZFFA-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.78
Rot. Bonds2

About 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one

4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3531411) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID3531411
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCC(=C1N=C(c2ccccc2)OC1=O)N(C)C
InChIInChI=1S/C13H14N2O2/c1-9(15(2)3)11-13(16)17-12(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyQOVWXSIIFZZFFA-UHFFFAOYSA-N
XLogP1.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one (CID 3531411) is 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one is CC(=C1N=C(c2ccccc2)OC1=O)N(C)C.
What is the InChIKey of 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is QOVWXSIIFZZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(15(2)3)11-13(16)17-12(14-11)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one?
4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 230.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).