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

C32H24F3NO7 — CID 4153126

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

2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4153126) has the molecular formula C32H24F3NO7 and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4153126
• Molecular Formula: C32H24F3NO7
• Molecular Weight: 591.54 g/mol
• Exact Mass: 591.15
• IUPAC Name: 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)C3CC=C4C(c5cc(OC(F)(F)F)ccc5O)C5=C(CC4C3C2=O)C(=O)C(C)=CC5=O)cc1
• InChI: InChI=1S/C32H24F3NO7/c1-14-11-25(39)28-23(29(14)40)13-21-19(26(28)22-12-18(7-10-24(22)38)43-32(33,34)35)8-9-20-27(21)31(42)36(30(20)41)17-5-3-16(4-6-17)15(2)37/h3-8,10-12,20-21,26-27,38H,9,13H2,1-2H3
• InChIKey: KZHZFAMTFZJYJN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	5.13
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': '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)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4153126) is 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-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)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(=O)c1ccc(N2C(=O)C3CC=C4C(c5cc(OC(F)(F)F)ccc5O)C5=C(CC4C3C2=O)C(=O)C(C)=CC5=O)cc1.

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

The InChIKey is KZHZFAMTFZJYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO7/c1-14-11-25(39)28-23(29(14)40)13-21-19(26(28)22-12-18(7-10-24(22)38)43-32(33,34)35)8-9-20-27(21)31(42)36(30(20)41)17-5-3-16(4-6-17)15(2)37/h3-8,10-12,20-21,26-27,38H,9,13H2,1-2H3.

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

2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 591.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4153126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).