N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide

C28H38N2O4 — CID 23301166

About N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide

N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide (PubChem CID 23301166) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
• PubChem CID: 23301166
• Molecular Formula: C28H38N2O4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.28
• IUPAC Name: N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
• SMILES: C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(C)=O)cc2n(CCCC)c1=O
• InChI: InChI=1S/C28H38N2O4/c1-7-9-16-30-25-19-23(29-22(6)31)13-14-24(25)26(27(28(30)32)33-17-8-2)34-18-15-21(5)12-10-11-20(3)4/h8,11,13-15,19H,2,7,9-10,12,16-18H2,1,3-6H3,(H,29,31)/b21-15+
• InChIKey: URICWRTULLQSLN-RCCKNPSSSA-N
• XLogP: 6.40
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide?

The IUPAC name of N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide (CID 23301166) is N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide.

What is the SMILES notation for N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide?

The canonical SMILES for N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide is C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(C)=O)cc2n(CCCC)c1=O.

What is the InChIKey of N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide?

The InChIKey is URICWRTULLQSLN-RCCKNPSSSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-7-9-16-30-25-19-23(29-22(6)31)13-14-24(25)26(27(28(30)32)33-17-8-2)34-18-15-21(5)12-10-11-20(3)4/h8,11,13-15,19H,2,7,9-10,12,16-18H2,1,3-6H3,(H,29,31)/b21-15+.

What are the key properties of N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide?

N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide has a molecular weight of 466.62 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide is sourced from PubChem (CID 23301166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).