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

C35H24BrF3N2O6 — CID 4101183

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

2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4101183) has the molecular formula C35H24BrF3N2O6 and a molecular weight of 705.48 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4101183
• Molecular Formula: C35H24BrF3N2O6
• Molecular Weight: 705.48 g/mol
• Exact Mass: 704.08
• IUPAC Name: 2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1cc(OC(F)(F)F)ccc1O)C1=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C35H24BrF3N2O6/c36-26-16-28(43)31-25(32(26)44)15-23-21(29(31)24-14-20(10-13-27(24)42)47-35(37,38)39)11-12-22-30(23)34(46)41(33(22)45)19-8-6-18(7-9-19)40-17-4-2-1-3-5-17/h1-11,13-14,16,22-23,29-30,40,42H,12,15H2
• InChIKey: PUCLWDOZYFAPDS-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.48
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
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-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4101183) is 2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1cc(OC(F)(F)F)ccc1O)C1=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C1C2.

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

The InChIKey is PUCLWDOZYFAPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BrF3N2O6/c36-26-16-28(43)31-25(32(26)44)15-23-21(29(31)24-14-20(10-13-27(24)42)47-35(37,38)39)11-12-22-30(23)34(46)41(33(22)45)19-8-6-18(7-9-19)40-17-4-2-1-3-5-17/h1-11,13-14,16,22-23,29-30,40,42H,12,15H2.

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

2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 705.48 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4101183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).