2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione

C32H20F4N2O5 — CID 22088872

About 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione

2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 22088872) has the molecular formula C32H20F4N2O5 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 22088872
• Molecular Formula: C32H20F4N2O5
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.13
• IUPAC Name: 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(F)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C32H20F4N2O5/c1-17-3-9-21(10-4-17)43-22-11-7-20(8-12-22)38-29(41)24-14-6-19(16-26(24)30(38)42)31(33,32(34,35)36)18-5-13-23-25(15-18)28(40)37(2)27(23)39/h3-16H,1-2H3
• InChIKey: HTEFPIGXQDGKFZ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione (CID 22088872) is 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(F)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.

What is the InChIKey of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?

The InChIKey is HTEFPIGXQDGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F4N2O5/c1-17-3-9-21(10-4-17)43-22-11-7-20(8-12-22)38-29(41)24-14-6-19(16-26(24)30(38)42)31(33,32(34,35)36)18-5-13-23-25(15-18)28(40)37(2)27(23)39/h3-16H,1-2H3.

What are the key properties of 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?

2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 588.51 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[1,2,2,2-tetrafluoro-1-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 22088872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).