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

C30H24BrNO6 — CID 5066803

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

2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5066803) has the molecular formula C30H24BrNO6 and a molecular weight of 574.43 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5066803
• Molecular Formula: C30H24BrNO6
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.08
• IUPAC Name: 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(O)c1
• InChI: InChI=1S/C30H24BrNO6/c1-14-11-23(33)22-13-21-18(25(27(22)28(14)35)19-8-7-17(38-2)12-24(19)34)9-10-20-26(21)30(37)32(29(20)36)16-5-3-15(31)4-6-16/h3-9,11-12,20-21,25-26,34H,10,13H2,1-2H3
• InChIKey: RCCGXKRYZREVDP-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 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5066803) is 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(O)c1.

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

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

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

2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-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 2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5066803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).