3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C17H16O6 — CID 135789465

IUPAC3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O
InChIInChI=1S/C17H16O6/c1-3-22-15-9-11(4-6-12(15)18)5-7-13(19)16-14(20)8-10(2)23-17(16)21/h4-9,18,20H,3H2,1-2H3/b7-5+
InChIKeyPTDHLXSDXKTYMK-FNORWQNLSA-N
MW316.31 g/mol
LogP2.65
Rot. Bonds5

About 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135789465) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135789465
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O
InChIInChI=1S/C17H16O6/c1-3-22-15-9-11(4-6-12(15)18)5-7-13(19)16-14(20)8-10(2)23-17(16)21/h4-9,18,20H,3H2,1-2H3/b7-5+
InChIKeyPTDHLXSDXKTYMK-FNORWQNLSA-N
XLogP2.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
N,2-dihydroxy-5-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzeneamine oxide
CID 163130600
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 34049038
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135677198
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135789465) is 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is CCOc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O.
What is the InChIKey of 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is PTDHLXSDXKTYMK-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16O6/c1-3-22-15-9-11(4-6-12(15)18)5-7-13(19)16-14(20)8-10(2)23-17(16)21/h4-9,18,20H,3H2,1-2H3/b7-5+.
What are the key properties of 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 316.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135789465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).