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

C27H38N2O5 — CID 54549871

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(O)c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H38N2O5/c1-5-6-7-8-9-10-17-28-24-19-22(29(32)33)14-15-23(24)26(25(30)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
InChIKeyZJDSGXYXHJMDFE-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.05
Rot. Bonds14

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

4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one (PubChem CID 54549871) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
PubChem CID54549871
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(O)c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H38N2O5/c1-5-6-7-8-9-10-17-28-24-19-22(29(32)33)14-15-23(24)26(25(30)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
InChIKeyZJDSGXYXHJMDFE-UHFFFAOYSA-N
XLogP7.05
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one with MolForge

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54713836
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
1-butyl-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-nitroquinolin-2-one
CID 54732578
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
CID 54713814
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
CID 23300288
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248210
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23301029
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817
3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
CID 54291038

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one (CID 54549871) is 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(O)c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one?
The InChIKey is ZJDSGXYXHJMDFE-UHFFFAOYSA-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)26(25(30)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.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one?
4-(3,7-dimethylocta-2,6-dienoxy)-3-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 4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one is sourced from PubChem (CID 54549871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).