2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one

C28H34N2O2 — CID 90748659

About 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one

2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one (PubChem CID 90748659) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
• PubChem CID: 90748659
• Molecular Formula: C28H34N2O2
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.26
• IUPAC Name: 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
• SMILES: CCC(=Cc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1
• InChI: InChI=1S/C28H34N2O2/c1-5-22(19-21-11-13-24(14-12-21)27(2,3)4)26(31)30-17-15-28(16-18-30)20-25(29-32-28)23-9-7-6-8-10-23/h6-14,19-20,29H,5,15-18H2,1-4H3
• InChIKey: DSAAECCIHPDFGH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one?

The IUPAC name of 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one (CID 90748659) is 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one.

What is the SMILES notation for 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one?

The canonical SMILES for 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one is CCC(=Cc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1.

What is the InChIKey of 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one?

The InChIKey is DSAAECCIHPDFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-5-22(19-21-11-13-24(14-12-21)27(2,3)4)26(31)30-17-15-28(16-18-30)20-25(29-32-28)23-9-7-6-8-10-23/h6-14,19-20,29H,5,15-18H2,1-4H3.

What are the key properties of 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one?

2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one has a molecular weight of 430.59 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one is sourced from PubChem (CID 90748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).