7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one

C39H54N2O3 — CID 54275076

About 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one

7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one (PubChem CID 54275076) has the molecular formula C39H54N2O3 and a molecular weight of 598.87 g/mol. Its IUPAC name is 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one.

Molecular Properties

• Compound Name: 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one
• PubChem CID: 54275076
• Molecular Formula: C39H54N2O3
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.41
• IUPAC Name: 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one
• SMILES: CCCCCCCCn1c(=O)c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)C)c2ccc(NCc3ccccc3)cc21
• InChI: InChI=1S/C39H54N2O3/c1-7-8-9-10-11-15-25-41-36-28-34(40-29-33-19-13-12-14-20-33)21-22-35(36)37(43-26-23-31(4)5)38(39(41)42)44-27-24-32(6)18-16-17-30(2)3/h12-14,17,19-24,28,40H,7-11,15-16,18,25-27,29H2,1-6H3
• InChIKey: RMVVMNPTICVRLP-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	10.39
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 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one?

The IUPAC name of 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one (CID 54275076) is 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one.

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

The canonical SMILES for 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)C)c2ccc(NCc3ccccc3)cc21.

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

The InChIKey is RMVVMNPTICVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O3/c1-7-8-9-10-11-15-25-41-36-28-34(40-29-33-19-13-12-14-20-33)21-22-35(36)37(43-26-23-31(4)5)38(39(41)42)44-27-24-32(6)18-16-17-30(2)3/h12-14,17,19-24,28,40H,7-11,15-16,18,25-27,29H2,1-6H3.

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

7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one has a molecular weight of 598.87 g/mol, XLogP of 10.39, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one is sourced from PubChem (CID 54275076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).