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

C27H38N2O5 — CID 23300294

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one (PubChem CID 23300294) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one
• PubChem CID: 23300294
• Molecular Formula: C27H38N2O5
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.28
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one
• SMILES: CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O
• InChI: InChI=1S/C27H38N2O5/c1-5-6-7-8-9-10-17-33-26-25(34-18-16-21(4)13-11-12-20(2)3)23-15-14-22(29(31)32)19-24(23)28-27(26)30/h12,14-16,19H,5-11,13,17-18H2,1-4H3,(H,28,30)/b21-16+
• InChIKey: JWWKPUSGCCANHR-LTGZKZEYSA-N
• XLogP: 7.25
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	7.25
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]-7-nitro-3-octoxy-1H-quinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one (CID 23300294) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one is CCCCCCCCOc1c(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]-7-nitro-3-octoxy-1H-quinolin-2-one?

The InChIKey is JWWKPUSGCCANHR-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-5-6-7-8-9-10-17-33-26-25(34-18-16-21(4)13-11-12-20(2)3)23-15-14-22(29(31)32)19-24(23)28-27(26)30/h12,14-16,19H,5-11,13,17-18H2,1-4H3,(H,28,30)/b21-16+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one has a molecular weight of 470.61 g/mol, XLogP of 7.25, 15 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]-7-nitro-3-octoxy-1H-quinolin-2-one is sourced from PubChem (CID 23300294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).