6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C39H27F3N2O6 — CID 56617366

About 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 56617366) has the molecular formula C39H27F3N2O6 and a molecular weight of 676.65 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 56617366
• Molecular Formula: C39H27F3N2O6
• Molecular Weight: 676.65 g/mol
• Exact Mass: 676.18
• IUPAC Name: 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: Cc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C39H27F3N2O6/c1-22-4-12-26(13-5-22)49-27-14-6-23(7-15-27)38(2,39(40,41)42)24-8-16-28(17-9-24)50-29-18-10-25(11-19-29)44-36(47)32-20-30-31(21-33(32)37(44)48)35(46)43(3)34(30)45/h4-21H,1-3H3
• InChIKey: VMLGJFRMSKRACV-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 96.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 56617366) is 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)C(F)(F)F)cc2)cc1.

What is the InChIKey of 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is VMLGJFRMSKRACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F3N2O6/c1-22-4-12-26(13-5-22)49-27-14-6-23(7-15-27)38(2,39(40,41)42)24-8-16-28(17-9-24)50-29-18-10-25(11-19-29)44-36(47)32-20-30-31(21-33(32)37(44)48)35(46)43(3)34(30)45/h4-21H,1-3H3.

What are the key properties of 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 676.65 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 56617366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).