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

C29H21BrINO6 — CID 4059628

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

9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4059628) has the molecular formula C29H21BrINO6 and a molecular weight of 686.30 g/mol. Its IUPAC name is 9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-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-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4059628
• Molecular Formula: C29H21BrINO6
• Molecular Weight: 686.30 g/mol
• Exact Mass: 684.96
• IUPAC Name: 9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c(O)c1
• InChI: InChI=1S/C29H21BrINO6/c1-38-15-6-7-17(22(33)10-15)24-16-8-9-18-25(19(16)11-20-26(24)23(34)12-21(30)27(20)35)29(37)32(28(18)36)14-4-2-13(31)3-5-14/h2-8,10,12,18-19,24-25,33H,9,11H2,1H3
• InChIKey: FWDOEKHOSIZWJB-UHFFFAOYSA-N
• XLogP: 4.97
• 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	686.30
LogP ≤ 5	4.97
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-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-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4059628) is 9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-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-methoxyphenyl)-2-(4-iodophenyl)-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-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c(O)c1.

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

The InChIKey is FWDOEKHOSIZWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrINO6/c1-38-15-6-7-17(22(33)10-15)24-16-8-9-18-25(19(16)11-20-26(24)23(34)12-21(30)27(20)35)29(37)32(28(18)36)14-4-2-13(31)3-5-14/h2-8,10,12,18-19,24-25,33H,9,11H2,1H3.

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

9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 686.30 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(2-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4059628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).