7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one

C38H53NO4 — CID 139718562

About 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one

7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one (PubChem CID 139718562) has the molecular formula C38H53NO4 and a molecular weight of 587.85 g/mol. Its IUPAC name is 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one.

Molecular Properties

• Compound Name: 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
• PubChem CID: 139718562
• Molecular Formula: C38H53NO4
• Molecular Weight: 587.85 g/mol
• Exact Mass: 587.40
• IUPAC Name: 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
• SMILES: CCCCCCCCn1c(=O)c(OCc2ccccc2)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCCCC)cc21
• InChI: InChI=1S/C38H53NO4/c1-6-8-10-11-12-16-25-39-35-28-33(41-26-9-7-2)22-23-34(35)36(42-27-24-31(5)19-17-18-30(3)4)37(38(39)40)43-29-32-20-14-13-15-21-32/h13-15,18,20-24,28H,6-12,16-17,19,25-27,29H2,1-5H3/b31-24+
• InChIKey: HSJAFAROZSHWBS-QFMPWRQOSA-N
• XLogP: 10.19
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.85
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
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-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one?

The IUPAC name of 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one (CID 139718562) is 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one.

What is the SMILES notation for 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one?

The canonical SMILES for 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one is CCCCCCCCn1c(=O)c(OCc2ccccc2)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCCCC)cc21.

What is the InChIKey of 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one?

The InChIKey is HSJAFAROZSHWBS-QFMPWRQOSA-N. The full InChI is InChI=1S/C38H53NO4/c1-6-8-10-11-12-16-25-39-35-28-33(41-26-9-7-2)22-23-34(35)36(42-27-24-31(5)19-17-18-30(3)4)37(38(39)40)43-29-32-20-14-13-15-21-32/h13-15,18,20-24,28H,6-12,16-17,19,25-27,29H2,1-5H3/b31-24+.

What are the key properties of 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one?

7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one has a molecular weight of 587.85 g/mol, XLogP of 10.19, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).