2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C36H29BrN2O7 — CID 3472603

About 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3472603) has the molecular formula C36H29BrN2O7 and a molecular weight of 681.54 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3472603
• Molecular Formula: C36H29BrN2O7
• Molecular Weight: 681.54 g/mol
• Exact Mass: 680.12
• IUPAC Name: 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O
• InChI: InChI=1S/C36H29BrN2O7/c1-45-28-14-18(15-29(46-2)34(28)42)30-22-12-13-23-31(24(22)16-25-32(30)27(40)17-26(37)33(25)41)36(44)39(35(23)43)21-10-8-20(9-11-21)38-19-6-4-3-5-7-19/h3-12,14-15,17,23-24,30-31,38,42H,13,16H2,1-2H3
• InChIKey: WVGWYRDHRNZFEW-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3472603) is 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O.

What is the InChIKey of 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is WVGWYRDHRNZFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BrN2O7/c1-45-28-14-18(15-29(46-2)34(28)42)30-22-12-13-23-31(24(22)16-25-32(30)27(40)17-26(37)33(25)41)36(44)39(35(23)43)21-10-8-20(9-11-21)38-19-6-4-3-5-7-19/h3-12,14-15,17,23-24,30-31,38,42H,13,16H2,1-2H3.

What are the key properties of 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 681.54 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3472603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).