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

C32H23F6NO6 — CID 4226040

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4226040) has the molecular formula C32H23F6NO6 and a molecular weight of 631.53 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4226040
• Molecular Formula: C32H23F6NO6
• Molecular Weight: 631.53 g/mol
• Exact Mass: 631.14
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C2CC2=C1C(=O)C=C(C)C2=O
• InChI: InChI=1S/C32H23F6NO6/c1-13-8-22(41)25-20(28(13)42)12-19-17(26(25)27-21(40)4-3-5-23(27)45-2)6-7-18-24(19)30(44)39(29(18)43)16-10-14(31(33,34)35)9-15(11-16)32(36,37)38/h3-6,8-11,18-19,24,26,40H,7,12H2,1-2H3
• InChIKey: KJXIDYTYPPIRNU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	6.07
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': '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-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4226040) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C2CC2=C1C(=O)C=C(C)C2=O.

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

The InChIKey is KJXIDYTYPPIRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6NO6/c1-13-8-22(41)25-20(28(13)42)12-19-17(26(25)27-21(40)4-3-5-23(27)45-2)6-7-18-24(19)30(44)39(29(18)43)16-10-14(31(33,34)35)9-15(11-16)32(36,37)38/h3-6,8-11,18-19,24,26,40H,7,12H2,1-2H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 631.53 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4226040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).