6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H24BrNO6 — CID 4525595

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4525595) has the molecular formula C30H24BrNO6 and a molecular weight of 574.43 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4525595
• Molecular Formula: C30H24BrNO6
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.08
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
• InChI: InChI=1S/C30H24BrNO6/c1-14-10-22(33)20-13-19-17(24(26(20)27(14)34)21-11-15(31)12-23(38-2)28(21)35)8-9-18-25(19)30(37)32(29(18)36)16-6-4-3-5-7-16/h3-8,10-12,18-19,24-25,35H,9,13H2,1-2H3
• InChIKey: SBUUZXNQWSOUPQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	4.80
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': '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 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4525595) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O.

What is the InChIKey of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is SBUUZXNQWSOUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrNO6/c1-14-10-22(33)20-13-19-17(24(26(20)27(14)34)21-11-15(31)12-23(38-2)28(21)35)8-9-18-25(19)30(37)32(29(18)36)16-6-4-3-5-7-16/h3-8,10-12,18-19,24-25,35H,9,13H2,1-2H3.

What are the key properties of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 574.43 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4525595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).