2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione

C34H43NO3 — CID 137492216

About 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione

2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 137492216) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 137492216
• Molecular Formula: C34H43NO3
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.32
• IUPAC Name: 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCOc1ccc2c3c(ccc(-c4ccccc4)c13)C(=O)N(CC(CC)CCCC)C2=O
• InChI: InChI=1S/C34H43NO3/c1-4-7-9-10-11-15-23-38-30-22-21-29-31-28(20-19-27(32(30)31)26-17-13-12-14-18-26)33(36)35(34(29)37)24-25(6-3)16-8-5-2/h12-14,17-22,25H,4-11,15-16,23-24H2,1-3H3
• InChIKey: WTZBKPHWQRXQMU-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione (CID 137492216) is 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione is CCCCCCCCOc1ccc2c3c(ccc(-c4ccccc4)c13)C(=O)N(CC(CC)CCCC)C2=O.

What is the InChIKey of 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is WTZBKPHWQRXQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO3/c1-4-7-9-10-11-15-23-38-30-22-21-29-31-28(20-19-27(32(30)31)26-17-13-12-14-18-26)33(36)35(34(29)37)24-25(6-3)16-8-5-2/h12-14,17-22,25H,4-11,15-16,23-24H2,1-3H3.

What are the key properties of 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione?

2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 513.72 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137492216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).