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

C32H24BrNO6 — CID 4131049

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

2-benzyl-9-bromo-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 4131049) has the molecular formula C32H24BrNO6 and a molecular weight of 598.45 g/mol. Its IUPAC name is 2-benzyl-9-bromo-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: 2-benzyl-9-bromo-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: 4131049
• Molecular Formula: C32H24BrNO6
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.08
• IUPAC Name: 2-benzyl-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C1C2
• InChI: InChI=1S/C32H24BrNO6/c33-24-13-25(36)29-23(30(24)37)12-22-20(27(29)18-10-17-11-19(35)6-9-26(17)40-15-18)7-8-21-28(22)32(39)34(31(21)38)14-16-4-2-1-3-5-16/h1-7,9,11,13,15,21-22,27-28,35H,8,10,12,14H2
• InChIKey: XKRQYEMXVLWADF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	4.71
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 2-benzyl-9-bromo-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 2-benzyl-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4131049) is 2-benzyl-9-bromo-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 2-benzyl-9-bromo-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 2-benzyl-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(C1=COc3ccc(O)cc3C1)C1=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C1C2.

What is the InChIKey of 2-benzyl-9-bromo-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 XKRQYEMXVLWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrNO6/c33-24-13-25(36)29-23(30(24)37)12-22-20(27(29)18-10-17-11-19(35)6-9-26(17)40-15-18)7-8-21-28(22)32(39)34(31(21)38)14-16-4-2-1-3-5-16/h1-7,9,11,13,15,21-22,27-28,35H,8,10,12,14H2.

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

2-benzyl-9-bromo-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 598.45 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-9-bromo-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 4131049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).