9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H24BrNO7 — CID 4170921

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

9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4170921) has the molecular formula C30H24BrNO7 and a molecular weight of 590.43 g/mol. Its IUPAC name is 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4170921
• Molecular Formula: C30H24BrNO7
• Molecular Weight: 590.43 g/mol
• Exact Mass: 589.07
• IUPAC Name: 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c(OC)c1
• InChI: InChI=1S/C30H24BrNO7/c1-38-15-10-21(33)27(23(11-15)39-2)26-16-8-9-17-24(30(37)32(29(17)36)14-6-4-3-5-7-14)18(16)12-19-25(26)22(34)13-20(31)28(19)35/h3-8,10-11,13,17-18,24,26,33H,9,12H2,1-2H3
• InChIKey: KZBFQRYOMYHRIT-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4170921) is 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c(OC)c1.

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

The InChIKey is KZBFQRYOMYHRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrNO7/c1-38-15-10-21(33)27(23(11-15)39-2)26-16-8-9-17-24(30(37)32(29(17)36)14-6-4-3-5-7-14)18(16)12-19-25(26)22(34)13-20(31)28(19)35/h3-8,10-11,13,17-18,24,26,33H,9,12H2,1-2H3.

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

9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 590.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4170921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).