4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one

C25H34N2O5 — CID 23301246

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one (PubChem CID 23301246) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one
• PubChem CID: 23301246
• Molecular Formula: C25H34N2O5
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.25
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one
• SMILES: CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O
• InChI: InChI=1S/C25H34N2O5/c1-5-6-7-8-15-31-24-23(32-16-14-19(4)11-9-10-18(2)3)21-13-12-20(27(29)30)17-22(21)26-25(24)28/h10,12-14,17H,5-9,11,15-16H2,1-4H3,(H,26,28)/b19-14+
• InChIKey: XXIHZDKNHIIAND-XMHGGMMESA-N
• XLogP: 6.47
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-3-hexoxy-7-nitro-1H-quinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one (CID 23301246) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one is CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O.

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

The InChIKey is XXIHZDKNHIIAND-XMHGGMMESA-N. The full InChI is InChI=1S/C25H34N2O5/c1-5-6-7-8-15-31-24-23(32-16-14-19(4)11-9-10-18(2)3)21-13-12-20(27(29)30)17-22(21)26-25(24)28/h10,12-14,17H,5-9,11,15-16H2,1-4H3,(H,26,28)/b19-14+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one has a molecular weight of 442.56 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one is sourced from PubChem (CID 23301246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).