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

C17H16O5 — CID 135504444

IUPAC3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C17H16O5/c1-3-21-13-7-4-12(5-8-13)6-9-14(18)16-15(19)10-11(2)22-17(16)20/h4-10,19H,3H2,1-2H3/b9-6+
InChIKeyBPGBEZQNOZOWKN-RMKNXTFCSA-N
MW300.31 g/mol
LogP2.95
Rot. Bonds5

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

3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135504444) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135504444
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C17H16O5/c1-3-21-13-7-4-12(5-8-13)6-9-14(18)16-15(19)10-11(2)22-17(16)20/h4-10,19H,3H2,1-2H3/b9-6+
InChIKeyBPGBEZQNOZOWKN-RMKNXTFCSA-N
XLogP2.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135504444) is 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is CCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is BPGBEZQNOZOWKN-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-21-13-7-4-12(5-8-13)6-9-14(18)16-15(19)10-11(2)22-17(16)20/h4-10,19H,3H2,1-2H3/b9-6+.
What are the key properties of 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 300.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135504444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).