(E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one

C15H9F4NO2 — CID 949861

IUPAC(E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C15H9F4NO2/c1-8(21)6-7-9-4-2-3-5-10(9)22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3/b7-6+
InChIKeyOQNGXAXCGMXUEZ-VOTSOKGWSA-N
MW311.23 g/mol
LogP4.03
Rot. Bonds4

About (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one

(E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one (PubChem CID 949861) has the molecular formula C15H9F4NO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one
PubChem CID949861
Molecular FormulaC15H9F4NO2
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Name(E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C15H9F4NO2/c1-8(21)6-7-9-4-2-3-5-10(9)22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3/b7-6+
InChIKeyOQNGXAXCGMXUEZ-VOTSOKGWSA-N
XLogP4.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one (CID 949861) is (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one?
The InChIKey is OQNGXAXCGMXUEZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H9F4NO2/c1-8(21)6-7-9-4-2-3-5-10(9)22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3/b7-6+.
What are the key properties of (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one?
(E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one has a molecular weight of 311.23 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 949861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).