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

C63H67N3O9 — CID 91499633

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

2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 91499633) has the molecular formula C63H67N3O9 and a molecular weight of 1010.24 g/mol. Its IUPAC name is 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione
• PubChem CID: 91499633
• Molecular Formula: C63H67N3O9
• Molecular Weight: 1010.24 g/mol
• Exact Mass: 1009.49
• IUPAC Name: 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCCCCCCCCCCON1C(=O)c2cccc3cccc(c23)C1=O.CCCON1C(=O)c2cccc3cccc(c23)C1=O.O=C1c2cccc3cccc(c23)C(=O)N1OCc1ccccc1
• InChI: InChI=1S/C29H41NO3.C19H13NO3.C15H13NO3/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;1-2-9-19-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h17-22H,2-16,23H2,1H3;1-11H,12H2;3-8H,2,9H2,1H3
• InChIKey: BJFJBTYTMJZANJ-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 139.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.24
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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;2-propoxybenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione (CID 91499633) is 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[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;2-propoxybenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione is CCCCCCCCCCCCCCCCCON1C(=O)c2cccc3cccc(c23)C1=O.CCCON1C(=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;2-propoxybenzo[de]isoquinoline-1,3-dione?

The InChIKey is BJFJBTYTMJZANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3.C19H13NO3.C15H13NO3/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;1-2-9-19-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h17-22H,2-16,23H2,1H3;1-11H,12H2;3-8H,2,9H2,1H3.

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

2-heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylmethoxybenzo[de]isoquinoline-1,3-dione;2-propoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 1010.24 g/mol, XLogP of 14.58, 23 rotatable bonds, 0 hydrogen bond donors, and 9 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;2-propoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91499633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).