2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione

C19H11F2NO3 — CID 54439437

IUPAC2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione
SMILESO=C1C(=O)C2(CC2C(=O)c2ccc(F)c(F)c2)N=C1c1ccccc1
InChIInChI=1S/C19H11F2NO3/c20-13-7-6-11(8-14(13)21)16(23)12-9-19(12)18(25)17(24)15(22-19)10-4-2-1-3-5-10/h1-8,12H,9H2
InChIKeyWNAQXIQMZOZNTP-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.55
Rot. Bonds3

About 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione

2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione (PubChem CID 54439437) has the molecular formula C19H11F2NO3 and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione.

Molecular Properties

Compound Name2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione
PubChem CID54439437
Molecular FormulaC19H11F2NO3
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione
SMILESO=C1C(=O)C2(CC2C(=O)c2ccc(F)c(F)c2)N=C1c1ccccc1
InChIInChI=1S/C19H11F2NO3/c20-13-7-6-11(8-14(13)21)16(23)12-9-19(12)18(25)17(24)15(22-19)10-4-2-1-3-5-10/h1-8,12H,9H2
InChIKeyWNAQXIQMZOZNTP-UHFFFAOYSA-N
XLogP2.55
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione?
The IUPAC name of 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione (CID 54439437) is 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione.
What is the SMILES notation for 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione?
The canonical SMILES for 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione is O=C1C(=O)C2(CC2C(=O)c2ccc(F)c(F)c2)N=C1c1ccccc1.
What is the InChIKey of 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione?
The InChIKey is WNAQXIQMZOZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2NO3/c20-13-7-6-11(8-14(13)21)16(23)12-9-19(12)18(25)17(24)15(22-19)10-4-2-1-3-5-10/h1-8,12H,9H2.
What are the key properties of 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione?
2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione has a molecular weight of 339.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorobenzoyl)-5-phenyl-4-azaspiro[2.4]hept-4-ene-6,7-dione is sourced from PubChem (CID 54439437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).