3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C16H15F2NO4 — CID 757287

IUPAC3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO4/c17-10-4-5-13(12(18)8-10)19-9-11-14(20)22-16(23-15(11)21)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7H2
InChIKeyMLCPVYRTXUEAJQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.02
Rot. Bonds2

About 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 757287) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID757287
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO4/c17-10-4-5-13(12(18)8-10)19-9-11-14(20)22-16(23-15(11)21)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7H2
InChIKeyMLCPVYRTXUEAJQ-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 757287) is 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is MLCPVYRTXUEAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c17-10-4-5-13(12(18)8-10)19-9-11-14(20)22-16(23-15(11)21)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7H2.
What are the key properties of 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 323.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluoroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 757287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).