2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H21F6NO5 — CID 4180433

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4180433) has the molecular formula C31H21F6NO5 and a molecular weight of 601.50 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-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-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4180433
• Molecular Formula: C31H21F6NO5
• Molecular Weight: 601.50 g/mol
• Exact Mass: 601.13
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1cccc(O)c1)C1=CCC3C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C1C2
• InChI: InChI=1S/C31H21F6NO5/c1-13-7-23(40)22-12-21-19(24(26(22)27(13)41)14-3-2-4-18(39)8-14)5-6-20-25(21)29(43)38(28(20)42)17-10-15(30(32,33)34)9-16(11-17)31(35,36)37/h2-5,7-11,20-21,24-25,39H,6,12H2,1H3
• InChIKey: BZBZUEFRVUGKGA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.50
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-hydroxyphenyl)-8-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-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4180433) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-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-(3-hydroxyphenyl)-8-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-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1cccc(O)c1)C1=CCC3C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C1C2.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is BZBZUEFRVUGKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F6NO5/c1-13-7-23(40)22-12-21-19(24(26(22)27(13)41)14-3-2-4-18(39)8-14)5-6-20-25(21)29(43)38(28(20)42)17-10-15(30(32,33)34)9-16(11-17)31(35,36)37/h2-5,7-11,20-21,24-25,39H,6,12H2,1H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 601.50 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4180433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).