2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione

C32H18F6N2O5 — CID 171053527

About 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione

2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione (PubChem CID 171053527) has the molecular formula C32H18F6N2O5 and a molecular weight of 624.49 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione
• PubChem CID: 171053527
• Molecular Formula: C32H18F6N2O5
• Molecular Weight: 624.49 g/mol
• Exact Mass: 624.11
• IUPAC Name: 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5C(F)(F)F)C(=O)N(C)C6=O)cc(C(F)(F)F)c4C3=O)cc2)cc1
• InChI: InChI=1S/C32H18F6N2O5/c1-15-3-7-18(8-4-15)45-19-9-5-17(6-10-19)40-28(42)22-13-16(14-23(31(33,34)35)24(22)30(40)44)20-11-12-21-25(26(20)32(36,37)38)29(43)39(2)27(21)41/h3-14H,1-2H3
• InChIKey: ISHYFHJZIJWABJ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	7.52
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-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione (CID 171053527) is 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5C(F)(F)F)C(=O)N(C)C6=O)cc(C(F)(F)F)c4C3=O)cc2)cc1.

What is the InChIKey of 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione?

The InChIKey is ISHYFHJZIJWABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2O5/c1-15-3-7-18(8-4-15)45-19-9-5-17(6-10-19)40-28(42)22-13-16(14-23(31(33,34)35)24(22)30(40)44)20-11-12-21-25(26(20)32(36,37)38)29(43)39(2)27(21)41/h3-14H,1-2H3.

What are the key properties of 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione?

2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione has a molecular weight of 624.49 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxo-7-(trifluoromethyl)isoindol-5-yl]-4-(trifluoromethyl)isoindole-1,3-dione is sourced from PubChem (CID 171053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).