[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate

C16H12F2N2O4 — CID 6445616

IUPAC[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate
SMILESO=C(OC/C=C/COC(=O)c1cncc(F)c1)c1cncc(F)c1
InChIInChI=1S/C16H12F2N2O4/c17-13-5-11(7-19-9-13)15(21)23-3-1-2-4-24-16(22)12-6-14(18)10-20-8-12/h1-2,5-10H,3-4H2/b2-1+
InChIKeyRSPXMXIMKISAIY-OWOJBTEDSA-N
MW334.28 g/mol
LogP2.32
Rot. Bonds6

About [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate

[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate (PubChem CID 6445616) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate
PubChem CID6445616
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate
SMILESO=C(OC/C=C/COC(=O)c1cncc(F)c1)c1cncc(F)c1
InChIInChI=1S/C16H12F2N2O4/c17-13-5-11(7-19-9-13)15(21)23-3-1-2-4-24-16(22)12-6-14(18)10-20-8-12/h1-2,5-10H,3-4H2/b2-1+
InChIKeyRSPXMXIMKISAIY-OWOJBTEDSA-N
XLogP2.32
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

chloro 5-fluoropyridine-3-carboxylate
CID 174465391
pent-1-en-3-yl 5-fluoropyridine-3-carboxylate
CID 86782372
2-chloro-1-(5-fluoro-3-pyridinyl)ethanone
CID 104786801
2-[(5-fluoropyridine-3-carbonyl)amino]oxyacetic acid
CID 104785595
(2-phenyl-1,3-thiazol-5-yl)methyl 5-fluoropyridine-3-carboxylate
CID 154750246
2-amino-1-(5-fluoro-3-pyridinyl)-3-methoxypropan-1-one
CID 116594166
(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one
CID 103447512
N-carbamoyl-5-fluoropyridine-3-carboxamide
CID 104786685
1-(5-fluoro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 105112750
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-fluoropyridine-3-carboxylate
CID 75512948
prop-2-enyl pyrimidine-5-carboxylate
CID 67459834
2-ethyl-1-(5-fluoro-3-pyridinyl)butan-1-one
CID 114963530

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate?
The IUPAC name of [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate (CID 6445616) is [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate.
What is the SMILES notation for [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate?
The canonical SMILES for [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate is O=C(OC/C=C/COC(=O)c1cncc(F)c1)c1cncc(F)c1.
What is the InChIKey of [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate?
The InChIKey is RSPXMXIMKISAIY-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-13-5-11(7-19-9-13)15(21)23-3-1-2-4-24-16(22)12-6-14(18)10-20-8-12/h1-2,5-10H,3-4H2/b2-1+.
What are the key properties of [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate?
[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 6445616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).