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

C33H50N2O3 — CID 54152349

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

3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one (PubChem CID 54152349) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one.

Molecular Properties

• Compound Name: 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one
• PubChem CID: 54152349
• Molecular Formula: C33H50N2O3
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.38
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one
• SMILES: CCCCCCCCNc1ccc2c(OCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2c1
• InChI: InChI=1S/C33H50N2O3/c1-8-9-10-11-12-13-21-34-28-17-18-29-30(24-28)35(7)33(36)32(31(29)37-22-19-26(4)5)38-23-20-27(6)16-14-15-25(2)3/h15,17-20,24,34H,8-14,16,21-23H2,1-7H3
• InChIKey: OIPOKNQAXKAJLT-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	8.73
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'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one?

The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one (CID 54152349) is 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one.

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

The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one is CCCCCCCCNc1ccc2c(OCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2c1.

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

The InChIKey is OIPOKNQAXKAJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-8-9-10-11-12-13-21-34-28-17-18-29-30(24-28)35(7)33(36)32(31(29)37-22-19-26(4)5)38-23-20-27(6)16-14-15-25(2)3/h15,17-20,24,34H,8-14,16,21-23H2,1-7H3.

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

3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one has a molecular weight of 522.77 g/mol, XLogP of 8.73, 17 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)-1-methyl-4-(3-methylbut-2-enoxy)-7-(octylamino)quinolin-2-one is sourced from PubChem (CID 54152349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).