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

C27H38N2O5 — CID 54713836

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one (PubChem CID 54713836) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
• PubChem CID: 54713836
• Molecular Formula: C27H38N2O5
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.28
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
• SMILES: CCCCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(O)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C27H38N2O5/c1-5-6-7-8-9-10-17-28-24-19-22(29(32)33)14-15-23(24)25(30)26(27(28)31)34-18-16-21(4)13-11-12-20(2)3/h12,14-16,19,30H,5-11,13,17-18H2,1-4H3/b21-16+
• InChIKey: ZPEFOURXZREBGS-LTGZKZEYSA-N
• XLogP: 7.05
• TPSA: 94.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
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 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one (CID 54713836) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one.

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

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(O)c2ccc([N+](=O)[O-])cc21.

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

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

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one has a molecular weight of 470.61 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one is sourced from PubChem (CID 54713836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).