ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate

C15H18O5 — CID 117445953

IUPACethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C15H18O5/c1-2-19-15(17)14(16)11-4-3-5-13(10-11)20-12-6-8-18-9-7-12/h3-5,10,12H,2,6-9H2,1H3
InChIKeyAZVUZVVSCQZQOV-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.99
Rot. Bonds5

About ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate

ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate (PubChem CID 117445953) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
PubChem CID117445953
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C15H18O5/c1-2-19-15(17)14(16)11-4-3-5-13(10-11)20-12-6-8-18-9-7-12/h3-5,10,12H,2,6-9H2,1H3
InChIKeyAZVUZVVSCQZQOV-UHFFFAOYSA-N
XLogP1.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(oxan-4-yloxy)benzoic acid
CID 23149060
3-(oxan-4-yloxy)benzenecarbothioamide
CID 63936632
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082
(3-cyclopropyloxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 114521280
1-(3-cyclopropyloxyphenyl)-2-methylbutan-1-one
CID 114521136
1-(3-cyclopropyloxyphenyl)-2-hydroxy-2-methylbutan-1-one
CID 103446837
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanone
CID 114521119
(3-amino-2-bicyclo[2.2.1]heptanyl)-(3-cyclopropyloxyphenyl)methanone
CID 114523789
2-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 115005001
3-(aminomethyl)-1-(3-cyclopropyloxyphenyl)pentan-1-one
CID 114523846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate (CID 117445953) is ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate?
The InChIKey is AZVUZVVSCQZQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-2-19-15(17)14(16)11-4-3-5-13(10-11)20-12-6-8-18-9-7-12/h3-5,10,12H,2,6-9H2,1H3.
What are the key properties of ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate?
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate has a molecular weight of 278.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate is sourced from PubChem (CID 117445953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).