1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one

C15H19FO6 — CID 58122167

IUPAC1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(F)(COCC(=O)C=C)OCC(=O)C=C
InChIInChI=1S/C15H19FO6/c1-4-12(17)7-20-10-15(16,22-9-14(19)6-3)11-21-8-13(18)5-2/h4-6H,1-3,7-11H2
InChIKeyQYUKDFUVXSAQRU-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.97
Rot. Bonds14

About 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one

1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one (PubChem CID 58122167) has the molecular formula C15H19FO6 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
PubChem CID58122167
Molecular FormulaC15H19FO6
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
SMILESC=CC(=O)COCC(F)(COCC(=O)C=C)OCC(=O)C=C
InChIInChI=1S/C15H19FO6/c1-4-12(17)7-20-10-15(16,22-9-14(19)6-3)11-21-8-13(18)5-2/h4-6H,1-3,7-11H2
InChIKeyQYUKDFUVXSAQRU-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-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 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The IUPAC name of 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one (CID 58122167) is 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one.
What is the SMILES notation for 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The canonical SMILES for 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one is C=CC(=O)COCC(F)(COCC(=O)C=C)OCC(=O)C=C.
What is the InChIKey of 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
The InChIKey is QYUKDFUVXSAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO6/c1-4-12(17)7-20-10-15(16,22-9-14(19)6-3)11-21-8-13(18)5-2/h4-6H,1-3,7-11H2.
What are the key properties of 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one?
1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one has a molecular weight of 314.31 g/mol, XLogP of 0.97, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-2,3-bis(2-oxobut-3-enoxy)propoxy]but-3-en-2-one is sourced from PubChem (CID 58122167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).