7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one

C30H46N2O3 — CID 23301224

About 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one

7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one (PubChem CID 23301224) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
• PubChem CID: 23301224
• Molecular Formula: C30H46N2O3
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.35
• IUPAC Name: 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
• SMILES: CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NCCCC)cc2n(C)c1=O
• InChI: InChI=1S/C30H46N2O3/c1-7-9-11-12-20-34-29-28(35-21-18-24(5)15-13-14-23(3)4)26-17-16-25(31-19-10-8-2)22-27(26)32(6)30(29)33/h14,16-18,22,31H,7-13,15,19-21H2,1-6H3/b24-18+
• InChIKey: NCJBPYGMUUSKSF-HKOYGPOVSA-N
• XLogP: 7.78
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
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-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one?

The IUPAC name of 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one (CID 23301224) is 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one.

What is the SMILES notation for 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one?

The canonical SMILES for 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one is CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NCCCC)cc2n(C)c1=O.

What is the InChIKey of 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one?

The InChIKey is NCJBPYGMUUSKSF-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-7-9-11-12-20-34-29-28(35-21-18-24(5)15-13-14-23(3)4)26-17-16-25(31-19-10-8-2)22-27(26)32(6)30(29)33/h14,16-18,22,31H,7-13,15,19-21H2,1-6H3/b24-18+.

What are the key properties of 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one?

7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one has a molecular weight of 482.71 g/mol, XLogP of 7.78, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one is sourced from PubChem (CID 23301224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).