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

C14H13NO4 — CID 135432825

IUPAC4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one
SMILESCOc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C14H13NO4/c1-9-7-13(16)12(14(17)19-9)8-15-10-3-5-11(18-2)6-4-10/h3-8,16H,1-2H3/b15-8+
InChIKeyGBZYSFGDZWJCST-OVCLIPMQSA-N
MW259.26 g/mol
LogP2.41
Rot. Bonds3

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

4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one (PubChem CID 135432825) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one
PubChem CID135432825
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one
SMILESCOc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C14H13NO4/c1-9-7-13(16)12(14(17)19-9)8-15-10-3-5-11(18-2)6-4-10/h3-8,16H,1-2H3/b15-8+
InChIKeyGBZYSFGDZWJCST-OVCLIPMQSA-N
XLogP2.41
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.41
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 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one (CID 135432825) is 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one is COc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one?
The InChIKey is GBZYSFGDZWJCST-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-7-13(16)12(14(17)19-9)8-15-10-3-5-11(18-2)6-4-10/h3-8,16H,1-2H3/b15-8+.
What are the key properties of 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one?
4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one has a molecular weight of 259.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-6-methylpyran-2-one is sourced from PubChem (CID 135432825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).