2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C57H39F3N4O11 — CID 123154508

About 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 123154508) has the molecular formula C57H39F3N4O11 and a molecular weight of 1012.95 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
• PubChem CID: 123154508
• Molecular Formula: C57H39F3N4O11
• Molecular Weight: 1012.95 g/mol
• Exact Mass: 1012.26
• IUPAC Name: 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
• SMILES: Cc1cc(C(C)(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1O.Cc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C30H20N2O5.C27H19F3N2O6/c1-17-3-9-21(10-4-17)37-22-11-7-20(8-12-22)32-29(35)24-14-6-19(16-26(24)30(32)36)18-5-13-23-25(15-18)28(34)31(2)27(23)33;1-12-8-13(4-6-20(12)33)26(2,27(28,29)30)14-5-7-21(34)19(9-14)32-24(37)17-10-15-16(11-18(17)25(32)38)23(36)31(3)22(15)35/h3-16H,1-2H3;4-11,33-34H,1-3H3
• InChIKey: TWULLOBCCKRURD-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 202.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.95
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 123154508) is 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is Cc1cc(C(C)(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1O.Cc1ccc(Oc2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.

What is the InChIKey of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The InChIKey is TWULLOBCCKRURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O5.C27H19F3N2O6/c1-17-3-9-21(10-4-17)37-22-11-7-20(8-12-22)32-29(35)24-14-6-19(16-26(24)30(32)36)18-5-13-23-25(15-18)28(34)31(2)27(23)33;1-12-8-13(4-6-20(12)33)26(2,27(28,29)30)14-5-7-21(34)19(9-14)32-24(37)17-10-15-16(11-18(17)25(32)38)23(36)31(3)22(15)35/h3-16H,1-2H3;4-11,33-34H,1-3H3.

What are the key properties of 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 1012.95 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 123154508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).