7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one

C26H36N2O3 — CID 70251765

About 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one

7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one (PubChem CID 70251765) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one
• PubChem CID: 70251765
• Molecular Formula: C26H36N2O3
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.27
• IUPAC Name: 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one
• SMILES: CC(C)=CCC/C(C)=C/COc1c(OCC=C(C)C)c2ccc(N(C)C)cc2[nH]c1=O
• InChI: InChI=1S/C26H36N2O3/c1-18(2)9-8-10-20(5)14-16-31-25-24(30-15-13-19(3)4)22-12-11-21(28(6)7)17-23(22)27-26(25)29/h9,11-14,17H,8,10,15-16H2,1-7H3,(H,27,29)/b20-14+
• InChIKey: YXHNHXUFJXQARV-XSFVSMFZSA-N
• XLogP: 6.01
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one?

The IUPAC name of 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one (CID 70251765) is 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one.

What is the SMILES notation for 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one?

The canonical SMILES for 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one is CC(C)=CCC/C(C)=C/COc1c(OCC=C(C)C)c2ccc(N(C)C)cc2[nH]c1=O.

What is the InChIKey of 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one?

The InChIKey is YXHNHXUFJXQARV-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-18(2)9-8-10-20(5)14-16-31-25-24(30-15-13-19(3)4)22-12-11-21(28(6)7)17-23(22)27-26(25)29/h9,11-14,17H,8,10,15-16H2,1-7H3,(H,27,29)/b20-14+.

What are the key properties of 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one?

7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one has a molecular weight of 424.59 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(3-methylbut-2-enoxy)-1H-quinolin-2-one is sourced from PubChem (CID 70251765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).