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

C15H10F2O4 — CID 135677173

IUPAC3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(F)c(F)c2)c(=O)o1
InChIInChI=1S/C15H10F2O4/c1-8-6-13(19)14(15(20)21-8)12(18)5-3-9-2-4-10(16)11(17)7-9/h2-7,19H,1H3/b5-3+
InChIKeyNAXUVVCSBWPJJB-HWKANZROSA-N
MW292.24 g/mol
LogP2.83
Rot. Bonds3

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

3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135677173) has the molecular formula C15H10F2O4 and a molecular weight of 292.24 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135677173
Molecular FormulaC15H10F2O4
Molecular Weight292.24 g/mol
Exact Mass292.05
IUPAC Name3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(F)c(F)c2)c(=O)o1
InChIInChI=1S/C15H10F2O4/c1-8-6-13(19)14(15(20)21-8)12(18)5-3-9-2-4-10(16)11(17)7-9/h2-7,19H,1H3/b5-3+
InChIKeyNAXUVVCSBWPJJB-HWKANZROSA-N
XLogP2.83
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135677173) is 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(F)c(F)c2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is NAXUVVCSBWPJJB-HWKANZROSA-N. The full InChI is InChI=1S/C15H10F2O4/c1-8-6-13(19)14(15(20)21-8)12(18)5-3-9-2-4-10(16)11(17)7-9/h2-7,19H,1H3/b5-3+.
What are the key properties of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 292.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135677173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).