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

C18H13F4NO5 — CID 90363858

IUPAC1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H13F4NO5/c1-26-14-3-2-8-23-16(14)12(25)6-5-11(24)10-4-7-13-15(9-10)28-18(21,22)17(19,20)27-13/h2-4,7-9H,5-6H2,1H3
InChIKeyXALKZMXXGGPYAL-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.89
Rot. Bonds6

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

1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90363858) has the molecular formula C18H13F4NO5 and a molecular weight of 399.30 g/mol. Its IUPAC name is 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90363858
Molecular FormulaC18H13F4NO5
Molecular Weight399.30 g/mol
Exact Mass399.07
IUPAC Name1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H13F4NO5/c1-26-14-3-2-8-23-16(14)12(25)6-5-11(24)10-4-7-13-15(9-10)28-18(21,22)17(19,20)27-13/h2-4,7-9H,5-6H2,1H3
InChIKeyXALKZMXXGGPYAL-UHFFFAOYSA-N
XLogP3.89
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90363858) is 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is XALKZMXXGGPYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO5/c1-26-14-3-2-8-23-16(14)12(25)6-5-11(24)10-4-7-13-15(9-10)28-18(21,22)17(19,20)27-13/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 399.30 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).