(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C15H11FO4 — CID 2660625

IUPAC(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(F)c2)C(=O)O1
InChIInChI=1S/C15H11FO4/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,14H,1H3/b6-5+/t14-/m0/s1
InChIKeyXLLRIASLRGOJRV-GJBLVYBDSA-N
MW274.25 g/mol
LogP2.05
Rot. Bonds3

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

(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 2660625) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID2660625
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(F)c2)C(=O)O1
InChIInChI=1S/C15H11FO4/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,14H,1H3/b6-5+/t14-/m0/s1
InChIKeyXLLRIASLRGOJRV-GJBLVYBDSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.05
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'}

Analyze (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione 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 (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 2660625) is (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(F)c2)C(=O)O1.
What is the InChIKey of (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is XLLRIASLRGOJRV-GJBLVYBDSA-N. The full InChI is InChI=1S/C15H11FO4/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,14H,1H3/b6-5+/t14-/m0/s1.
What are the key properties of (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 274.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 2660625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).