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

C31H24BrNO7 — CID 4104200

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

2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4104200) has the molecular formula C31H24BrNO7 and a molecular weight of 602.44 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4104200
• Molecular Formula: C31H24BrNO7
• Molecular Weight: 602.44 g/mol
• Exact Mass: 601.07
• IUPAC Name: 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)C3C2CC2=C1C(=O)C=C(Br)C2=O
• InChI: InChI=1S/C31H24BrNO7/c1-14(34)15-3-5-16(6-4-15)33-30(38)20-10-9-18-21(27(20)31(33)39)12-22-28(24(36)13-23(32)29(22)37)26(18)19-8-7-17(35)11-25(19)40-2/h3-9,11,13,20-21,26-27,35H,10,12H2,1-2H3
• InChIKey: JVXBKLGGMFIGHN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.44
LogP ≤ 5	4.57
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 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4104200) is 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)C3C2CC2=C1C(=O)C=C(Br)C2=O.

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

The InChIKey is JVXBKLGGMFIGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrNO7/c1-14(34)15-3-5-16(6-4-15)33-30(38)20-10-9-18-21(27(20)31(33)39)12-22-28(24(36)13-23(32)29(22)37)26(18)19-8-7-17(35)11-25(19)40-2/h3-9,11,13,20-21,26-27,35H,10,12H2,1-2H3.

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

2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 602.44 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4104200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).