4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one

C35H54N2O5 — CID 23300964

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one (PubChem CID 23300964) has the molecular formula C35H54N2O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
• PubChem CID: 23300964
• Molecular Formula: C35H54N2O5
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.40
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
• SMILES: CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O
• InChI: InChI=1S/C35H54N2O5/c1-6-8-10-12-14-16-24-36-32-27-30(37(39)40)21-22-31(32)33(42-26-23-29(5)20-18-19-28(3)4)34(35(36)38)41-25-17-15-13-11-9-7-2/h19,21-23,27H,6-18,20,24-26H2,1-5H3/b29-23+
• InChIKey: XQWIOWBWHGIYIE-BYNJWEBRSA-N
• XLogP: 10.08
• TPSA: 83.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one (CID 23300964) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one.

What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one?

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one is CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O.

What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one?

The InChIKey is XQWIOWBWHGIYIE-BYNJWEBRSA-N. The full InChI is InChI=1S/C35H54N2O5/c1-6-8-10-12-14-16-24-36-32-27-30(37(39)40)21-22-31(32)33(42-26-23-29(5)20-18-19-28(3)4)34(35(36)38)41-25-17-15-13-11-9-7-2/h19,21-23,27H,6-18,20,24-26H2,1-5H3/b29-23+.

What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one?

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one has a molecular weight of 582.83 g/mol, XLogP of 10.08, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one is sourced from PubChem (CID 23300964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).