3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate

C15H11F2N3O3 — CID 139567540

IUPAC3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OCC=C(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C15H11F2N3O3/c16-13(17)5-10-23-15(22)14(21)20(11-1-6-18-7-2-11)12-3-8-19-9-4-12/h1-9H,10H2
InChIKeyXDKBWDIXZDBALI-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.46
Rot. Bonds4

About 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate

3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate (PubChem CID 139567540) has the molecular formula C15H11F2N3O3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate
PubChem CID139567540
Molecular FormulaC15H11F2N3O3
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OCC=C(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C15H11F2N3O3/c16-13(17)5-10-23-15(22)14(21)20(11-1-6-18-7-2-11)12-3-8-19-9-4-12/h1-9H,10H2
InChIKeyXDKBWDIXZDBALI-UHFFFAOYSA-N
XLogP2.46
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.46
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 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate (CID 139567540) is 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate is O=C(OCC=C(F)F)C(=O)N(c1ccncc1)c1ccncc1.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The InChIKey is XDKBWDIXZDBALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3/c16-13(17)5-10-23-15(22)14(21)20(11-1-6-18-7-2-11)12-3-8-19-9-4-12/h1-9H,10H2.
What are the key properties of 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate has a molecular weight of 319.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate is sourced from PubChem (CID 139567540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).