4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione

C34H26N2O8 — CID 139191066

About 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione

4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione (PubChem CID 139191066) has the molecular formula C34H26N2O8 and a molecular weight of 590.59 g/mol. Its IUPAC name is 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione.

Molecular Properties

• Compound Name: 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione
• PubChem CID: 139191066
• Molecular Formula: C34H26N2O8
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.17
• IUPAC Name: 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione
• SMILES: C=C1C(=O)OC2(C=CC(=O)C=C2)C(=O)N1Cc1ccccc1.C=C1C(=O)OC2(C=CC(=O)C=C2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/2C17H13NO4/c2*1-12-15(20)22-17(9-7-14(19)8-10-17)16(21)18(12)11-13-5-3-2-4-6-13/h2*2-10H,1,11H2
• InChIKey: FMLQQFINDKSEOZ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione?

The IUPAC name of 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione (CID 139191066) is 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione.

What is the SMILES notation for 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione?

The canonical SMILES for 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione is C=C1C(=O)OC2(C=CC(=O)C=C2)C(=O)N1Cc1ccccc1.C=C1C(=O)OC2(C=CC(=O)C=C2)C(=O)N1Cc1ccccc1.

What is the InChIKey of 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione?

The InChIKey is FMLQQFINDKSEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13NO4/c2*1-12-15(20)22-17(9-7-14(19)8-10-17)16(21)18(12)11-13-5-3-2-4-6-13/h2*2-10H,1,11H2.

What are the key properties of 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione?

4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione has a molecular weight of 590.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione is sourced from PubChem (CID 139191066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).