2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

C48H54N2O6 — CID 91481399

About 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 91481399) has the molecular formula C48H54N2O6 and a molecular weight of 754.97 g/mol. Its IUPAC name is 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
• PubChem CID: 91481399
• Molecular Formula: C48H54N2O6
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.40
• IUPAC Name: 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCCCCCCCCCCON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OCc1ccccc1
• InChI: InChI=1S/C29H41NO3.C19H13NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-30-28(31)25-21-17-19-24-20-18-22-26(27(24)25)29(30)32;21-18-15-10-4-8-14-9-5-11-16(17(14)15)19(22)20(18)23-12-13-6-2-1-3-7-13/h17-22H,2-16,23H2,1H3;1-11H,12H2
• InChIKey: OFIBURQWJGSZBM-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (CID 91481399) is 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is CCCCCCCCCCCCCCCCCON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OCc1ccccc1.

What is the InChIKey of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?

The InChIKey is OFIBURQWJGSZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3.C19H13NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-30-28(31)25-21-17-19-24-20-18-22-26(27(24)25)29(30)32;21-18-15-10-4-8-14-9-5-11-16(17(14)15)19(22)20(18)23-12-13-6-2-1-3-7-13/h17-22H,2-16,23H2,1H3;1-11H,12H2.

What are the key properties of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?

2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 754.97 g/mol, XLogP of 11.81, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91481399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).