ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C19H17F4NO3S — CID 145021929

IUPACethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESCC.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1
InChIInChI=1S/C17H11F4NO3S.C2H6/c18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11;1-2/h1-3,6-9H,4-5H2;1-2H3
InChIKeyZNJDWPWFQGETQU-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.62
Rot. Bonds5

About ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 145021929) has the molecular formula C19H17F4NO3S and a molecular weight of 415.41 g/mol. Its IUPAC name is ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Nameethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID145021929
Molecular FormulaC19H17F4NO3S
Molecular Weight415.41 g/mol
Exact Mass415.09
IUPAC Nameethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESCC.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1
InChIInChI=1S/C17H11F4NO3S.C2H6/c18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11;1-2/h1-3,6-9H,4-5H2;1-2H3
InChIKeyZNJDWPWFQGETQU-UHFFFAOYSA-N
XLogP5.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 145021929) is ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is CC.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1.
What is the InChIKey of ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is ZNJDWPWFQGETQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO3S.C2H6/c18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11;1-2/h1-3,6-9H,4-5H2;1-2H3.
What are the key properties of ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 415.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 145021929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).