[7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate

C26H28N2O4 — CID 54438311

About [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate

[7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate (PubChem CID 54438311) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate.

Molecular Properties

• Compound Name: [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate
• PubChem CID: 54438311
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate
• SMILES: CC(C)=CCCC(C)=CCOc1c(OC(=O)c2ccccc2)c2ccc(N)cc2[nH]c1=O
• InChI: InChI=1S/C26H28N2O4/c1-17(2)8-7-9-18(3)14-15-31-24-23(32-26(30)19-10-5-4-6-11-19)21-13-12-20(27)16-22(21)28-25(24)29/h4-6,8,10-14,16H,7,9,15,27H2,1-3H3,(H,28,29)
• InChIKey: WMHAGRHTTIICLG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 94.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate?

The IUPAC name of [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate (CID 54438311) is [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate.

What is the SMILES notation for [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate?

The canonical SMILES for [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate is CC(C)=CCCC(C)=CCOc1c(OC(=O)c2ccccc2)c2ccc(N)cc2[nH]c1=O.

What is the InChIKey of [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate?

The InChIKey is WMHAGRHTTIICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17(2)8-7-9-18(3)14-15-31-24-23(32-26(30)19-10-5-4-6-11-19)21-13-12-20(27)16-22(21)28-25(24)29/h4-6,8,10-14,16H,7,9,15,27H2,1-3H3,(H,28,29).

What are the key properties of [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate?

[7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate has a molecular weight of 432.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-2-oxo-1H-quinolin-4-yl] benzoate is sourced from PubChem (CID 54438311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).