4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one

C13H13NO3 — CID 3530460

IUPAC4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCCOC(C)=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H13NO3/c1-3-16-9(2)11-13(15)17-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyOCUKNVJNEOPYAH-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.26
Rot. Bonds3

About 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one

4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 3530460) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID3530460
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCCOC(C)=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H13NO3/c1-3-16-9(2)11-13(15)17-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyOCUKNVJNEOPYAH-UHFFFAOYSA-N
XLogP2.26
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one (CID 3530460) is 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one is CCOC(C)=C1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is OCUKNVJNEOPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-16-9(2)11-13(15)17-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one?
4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 231.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3530460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).