1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C17H11F4NO4 — CID 90363467

IUPAC1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccncc1
InChIInChI=1S/C17H11F4NO4/c18-16(19)17(20,21)26-15-9-11(1-4-14(15)25-16)13(24)3-2-12(23)10-5-7-22-8-6-10/h1,4-9H,2-3H2
InChIKeyCDEBRSKREQINFJ-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.88
Rot. Bonds5

About 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90363467) has the molecular formula C17H11F4NO4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90363467
Molecular FormulaC17H11F4NO4
Molecular Weight369.27 g/mol
Exact Mass369.06
IUPAC Name1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccncc1
InChIInChI=1S/C17H11F4NO4/c18-16(19)17(20,21)26-15-9-11(1-4-14(15)25-16)13(24)3-2-12(23)10-5-7-22-8-6-10/h1,4-9H,2-3H2
InChIKeyCDEBRSKREQINFJ-UHFFFAOYSA-N
XLogP3.88
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363663
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 90363707
1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363479
1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 78322586
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
CID 90363480
4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
CID 612547
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
CID 87727954
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90363467) is 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccncc1.
What is the InChIKey of 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is CDEBRSKREQINFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO4/c18-16(19)17(20,21)26-15-9-11(1-4-14(15)25-16)13(24)3-2-12(23)10-5-7-22-8-6-10/h1,4-9H,2-3H2.
What are the key properties of 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 369.27 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).