[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate

C16H10F5N3O3 — CID 139567644

IUPAC[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OC/C(F)=C(\F)C(F)(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C16H10F5N3O3/c17-12(13(18)16(19,20)21)9-27-15(26)14(25)24(10-1-5-22-6-2-10)11-3-7-23-8-4-11/h1-8H,9H2/b13-12+
InChIKeyCFYHJKWZEIBETD-OUKQBFOZSA-N
MW387.26 g/mol
LogP3.40
Rot. Bonds4

About [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate

[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate (PubChem CID 139567644) has the molecular formula C16H10F5N3O3 and a molecular weight of 387.26 g/mol. Its IUPAC name is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate.

Molecular Properties

Compound Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate
PubChem CID139567644
Molecular FormulaC16H10F5N3O3
Molecular Weight387.26 g/mol
Exact Mass387.06
IUPAC Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OC/C(F)=C(\F)C(F)(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C16H10F5N3O3/c17-12(13(18)16(19,20)21)9-27-15(26)14(25)24(10-1-5-22-6-2-10)11-3-7-23-8-4-11/h1-8H,9H2/b13-12+
InChIKeyCFYHJKWZEIBETD-OUKQBFOZSA-N
XLogP3.40
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate?
The IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate (CID 139567644) is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate.
What is the SMILES notation for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate?
The canonical SMILES for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate is O=C(OC/C(F)=C(\F)C(F)(F)F)C(=O)N(c1ccncc1)c1ccncc1.
What is the InChIKey of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate?
The InChIKey is CFYHJKWZEIBETD-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H10F5N3O3/c17-12(13(18)16(19,20)21)9-27-15(26)14(25)24(10-1-5-22-6-2-10)11-3-7-23-8-4-11/h1-8H,9H2/b13-12+.
What are the key properties of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate?
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate has a molecular weight of 387.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dipyridin-4-ylamino)-2-oxoacetate is sourced from PubChem (CID 139567644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).