3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C15H10F2O4 — CID 47046149

IUPAC3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2cc(F)ccc2F)C(=O)O1
InChIInChI=1S/C15H10F2O4/c1-8-6-13(19)14(15(20)21-8)12(18)5-2-9-7-10(16)3-4-11(9)17/h2-7,14H,1H3/b5-2+
InChIKeyQTQWPLODBFTDTB-GORDUTHDSA-N
MW292.24 g/mol
LogP2.19
Rot. Bonds3

About 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 47046149) has the molecular formula C15H10F2O4 and a molecular weight of 292.24 g/mol. Its IUPAC name is 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID47046149
Molecular FormulaC15H10F2O4
Molecular Weight292.24 g/mol
Exact Mass292.05
IUPAC Name3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2cc(F)ccc2F)C(=O)O1
InChIInChI=1S/C15H10F2O4/c1-8-6-13(19)14(15(20)21-8)12(18)5-2-9-7-10(16)3-4-11(9)17/h2-7,14H,1H3/b5-2+
InChIKeyQTQWPLODBFTDTB-GORDUTHDSA-N
XLogP2.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 47046149) is 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)C(C(=O)/C=C/c2cc(F)ccc2F)C(=O)O1.
What is the InChIKey of 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is QTQWPLODBFTDTB-GORDUTHDSA-N. The full InChI is InChI=1S/C15H10F2O4/c1-8-6-13(19)14(15(20)21-8)12(18)5-2-9-7-10(16)3-4-11(9)17/h2-7,14H,1H3/b5-2+.
What are the key properties of 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 292.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 47046149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).