3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

C15H15NO4 — CID 135449170

IUPAC3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C15H15NO4/c1-3-19-12-6-4-11(5-7-12)16-9-13-14(17)8-10(2)20-15(13)18/h4-9,17H,3H2,1-2H3/b16-9+
InChIKeyLERZFBHESJSLGP-CXUHLZMHSA-N
MW273.29 g/mol
LogP2.80
Rot. Bonds4

About 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135449170) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135449170
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C15H15NO4/c1-3-19-12-6-4-11(5-7-12)16-9-13-14(17)8-10(2)20-15(13)18/h4-9,17H,3H2,1-2H3/b16-9+
InChIKeyLERZFBHESJSLGP-CXUHLZMHSA-N
XLogP2.80
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135449170) is 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is CCOc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is LERZFBHESJSLGP-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-19-12-6-4-11(5-7-12)16-9-13-14(17)8-10(2)20-15(13)18/h4-9,17H,3H2,1-2H3/b16-9+.
What are the key properties of 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 273.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135449170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).