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

C14H10FNO4 — CID 166177012

IUPAC3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1
InChIInChI=1S/C14H10FNO4/c1-8-6-11(18)13(14(19)20-8)10(17)3-2-9-4-5-16-12(15)7-9/h2-7,18H,1H3/b3-2+
InChIKeyFDUNJKZGKXZYCK-NSCUHMNNSA-N
MW275.24 g/mol
LogP2.08
Rot. Bonds3

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

3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 166177012) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID166177012
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Name3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1
InChIInChI=1S/C14H10FNO4/c1-8-6-11(18)13(14(19)20-8)10(17)3-2-9-4-5-16-12(15)7-9/h2-7,18H,1H3/b3-2+
InChIKeyFDUNJKZGKXZYCK-NSCUHMNNSA-N
XLogP2.08
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-(2-fluoro-4-pyridinyl)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-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 166177012) is 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is FDUNJKZGKXZYCK-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H10FNO4/c1-8-6-11(18)13(14(19)20-8)10(17)3-2-9-4-5-16-12(15)7-9/h2-7,18H,1H3/b3-2+.
What are the key properties of 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 275.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-fluoro-4-pyridinyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 166177012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).