N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide

C35H44N2O4 — CID 54572786

About N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide

N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (PubChem CID 54572786) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
• PubChem CID: 54572786
• Molecular Formula: C35H44N2O4
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.33
• IUPAC Name: N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
• SMILES: CCCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2cc(NC(=O)C=Cc3ccccc3)ccc12
• InChI: InChI=1S/C35H44N2O4/c1-6-7-8-12-23-40-33-30-20-19-29(36-32(38)21-18-28-16-10-9-11-17-28)25-31(30)37(5)35(39)34(33)41-24-22-27(4)15-13-14-26(2)3/h9-11,14,16-22,25H,6-8,12-13,15,23-24H2,1-5H3,(H,36,38)
• InChIKey: ZYMNBBVDKXKKPY-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	8.22
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?

The IUPAC name of N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide (CID 54572786) is N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is CCCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2cc(NC(=O)C=Cc3ccccc3)ccc12.

What is the InChIKey of N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?

The InChIKey is ZYMNBBVDKXKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-6-7-8-12-23-40-33-30-20-19-29(36-32(38)21-18-28-16-10-9-11-17-28)25-31(30)37(5)35(39)34(33)41-24-22-27(4)15-13-14-26(2)3/h9-11,14,16-22,25H,6-8,12-13,15,23-24H2,1-5H3,(H,36,38).

What are the key properties of N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide?

N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide has a molecular weight of 556.75 g/mol, XLogP of 8.22, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 54572786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).