1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one

C29H42N2O3 — CID 54151570

About 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one

1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one (PubChem CID 54151570) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one.

Molecular Properties

• Compound Name: 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
• PubChem CID: 54151570
• Molecular Formula: C29H42N2O3
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.32
• IUPAC Name: 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
• SMILES: C=CCNc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC(C)C)c(=O)n(CCCC)c2c1
• InChI: InChI=1S/C29H42N2O3/c1-8-10-18-31-26-20-24(30-17-9-2)14-15-25(26)27(28(29(31)32)34-22(5)6)33-19-16-23(7)13-11-12-21(3)4/h9,12,14-16,20,22,30H,2,8,10-11,13,17-19H2,1,3-7H3
• InChIKey: OICIRQJKWSHIOZ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	7.26
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 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one?

The IUPAC name of 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one (CID 54151570) is 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one.

What is the SMILES notation for 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one?

The canonical SMILES for 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one is C=CCNc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC(C)C)c(=O)n(CCCC)c2c1.

What is the InChIKey of 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one?

The InChIKey is OICIRQJKWSHIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-8-10-18-31-26-20-24(30-17-9-2)14-15-25(26)27(28(29(31)32)34-22(5)6)33-19-16-23(7)13-11-12-21(3)4/h9,12,14-16,20,22,30H,2,8,10-11,13,17-19H2,1,3-7H3.

What are the key properties of 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one?

1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one has a molecular weight of 466.67 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one is sourced from PubChem (CID 54151570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).