ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate

C17H23NO5 — CID 67723620

IUPACethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate
SMILESCCCCOC1=NOC(C(=O)OCC)C1(OC)c1ccccc1
InChIInChI=1S/C17H23NO5/c1-4-6-12-22-16-17(20-3,13-10-8-7-9-11-13)14(23-18-16)15(19)21-5-2/h7-11,14H,4-6,12H2,1-3H3
InChIKeyHVKHWVGSBOUVNE-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.62
Rot. Bonds7

About ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate

ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate (PubChem CID 67723620) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate
PubChem CID67723620
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate
SMILESCCCCOC1=NOC(C(=O)OCC)C1(OC)c1ccccc1
InChIInChI=1S/C17H23NO5/c1-4-6-12-22-16-17(20-3,13-10-8-7-9-11-13)14(23-18-16)15(19)21-5-2/h7-11,14H,4-6,12H2,1-3H3
InChIKeyHVKHWVGSBOUVNE-UHFFFAOYSA-N
XLogP2.62
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate (CID 67723620) is ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate is CCCCOC1=NOC(C(=O)OCC)C1(OC)c1ccccc1.
What is the InChIKey of ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate?
The InChIKey is HVKHWVGSBOUVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-6-12-22-16-17(20-3,13-10-8-7-9-11-13)14(23-18-16)15(19)21-5-2/h7-11,14H,4-6,12H2,1-3H3.
What are the key properties of ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate?
ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-4-methoxy-4-phenyl-5H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67723620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).