prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C13H13NO3 — CID 72810315

IUPACprop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESC=CCOC(=O)C1COC(c2ccccc2)=N1
InChIInChI=1S/C13H13NO3/c1-2-8-16-13(15)11-9-17-12(14-11)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyVDNLWMBUOFJZQI-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.56
Rot. Bonds4

About prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 72810315) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID72810315
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameprop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESC=CCOC(=O)C1COC(c2ccccc2)=N1
InChIInChI=1S/C13H13NO3/c1-2-8-16-13(15)11-9-17-12(14-11)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2
InChIKeyVDNLWMBUOFJZQI-UHFFFAOYSA-N
XLogP1.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 72810315) is prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is C=CCOC(=O)C1COC(c2ccccc2)=N1.
What is the InChIKey of prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is VDNLWMBUOFJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-8-16-13(15)11-9-17-12(14-11)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2.
What are the key properties of prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 72810315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).