9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H24BrNO6 — CID 5049423

About 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5049423) has the molecular formula C33H24BrNO6 and a molecular weight of 610.46 g/mol. Its IUPAC name is 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5049423
• Molecular Formula: C33H24BrNO6
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.08
• IUPAC Name: 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(C5=COc6ccc(O)cc6C5)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1
• InChI: InChI=1S/C33H24BrNO6/c1-2-16-3-5-19(6-4-16)35-32(39)22-9-8-21-23(29(22)33(35)40)13-24-30(26(37)14-25(34)31(24)38)28(21)18-11-17-12-20(36)7-10-27(17)41-15-18/h2-8,10,12,14-15,22-23,28-29,36H,1,9,11,13H2
• InChIKey: QHFUIEPGJDQYFA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5049423) is 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(C5=COc6ccc(O)cc6C5)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1.

What is the InChIKey of 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is QHFUIEPGJDQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrNO6/c1-2-16-3-5-19(6-4-16)35-32(39)22-9-8-21-23(29(22)33(35)40)13-24-30(26(37)14-25(34)31(24)38)28(21)18-11-17-12-20(36)7-10-27(17)41-15-18/h2-8,10,12,14-15,22-23,28-29,36H,1,9,11,13H2.

What are the key properties of 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 610.46 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5049423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).