3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one

C24H30N2O5 — CID 54004925

About 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one

3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one (PubChem CID 54004925) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one
• PubChem CID: 54004925
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one
• SMILES: CC(C)=CCCC(C)=CCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O
• InChI: InChI=1S/C24H30N2O5/c1-16(2)7-6-8-18(5)12-14-31-23-22(30-13-11-17(3)4)20-10-9-19(26(28)29)15-21(20)25-24(23)27/h7,9-12,15H,6,8,13-14H2,1-5H3,(H,25,27)
• InChIKey: KOEMVLQWYGGUSJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one?

The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one (CID 54004925) is 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one.

What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one?

The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one is CC(C)=CCCC(C)=CCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2[nH]c1=O.

What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one?

The InChIKey is KOEMVLQWYGGUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(2)7-6-8-18(5)12-14-31-23-22(30-13-11-17(3)4)20-10-9-19(26(28)29)15-21(20)25-24(23)27/h7,9-12,15H,6,8,13-14H2,1-5H3,(H,25,27).

What are the key properties of 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one?

3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one has a molecular weight of 426.51 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one is sourced from PubChem (CID 54004925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).