diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate

C15H17NO5 — CID 164852885

IUPACdiethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)=NO1
InChIInChI=1S/C15H17NO5/c1-3-19-13(17)15(14(18)20-4-2)10-12(16-21-15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyUUFDBSSKKJJTDR-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.68
Rot. Bonds5

About diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate

diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate (PubChem CID 164852885) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate
PubChem CID164852885
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namediethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)=NO1
InChIInChI=1S/C15H17NO5/c1-3-19-13(17)15(14(18)20-4-2)10-12(16-21-15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyUUFDBSSKKJJTDR-UHFFFAOYSA-N
XLogP1.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate?
The IUPAC name of diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate (CID 164852885) is diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate.
What is the SMILES notation for diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate?
The canonical SMILES for diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)=NO1.
What is the InChIKey of diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate?
The InChIKey is UUFDBSSKKJJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-19-13(17)15(14(18)20-4-2)10-12(16-21-15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate?
diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate is sourced from PubChem (CID 164852885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).