2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C37H23F3N2O7 — CID 18730835

About 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 18730835) has the molecular formula C37H23F3N2O7 and a molecular weight of 664.59 g/mol. Its IUPAC name is 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• PubChem CID: 18730835
• Molecular Formula: C37H23F3N2O7
• Molecular Weight: 664.59 g/mol
• Exact Mass: 664.15
• IUPAC Name: 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• SMILES: Cc1cccc(Oc2cc(Oc3cccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C37H23F3N2O7/c1-20-5-3-7-23(13-20)48-27-14-21(37(38,39)40)15-28(17-27)49-24-8-4-6-22(16-24)42-35(45)30-12-10-26(19-32(30)36(42)46)47-25-9-11-29-31(18-25)34(44)41(2)33(29)43/h3-19H,1-2H3
• InChIKey: FLDAHVZSIAHLGX-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.59
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 18730835) is 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is Cc1cccc(Oc2cc(Oc3cccc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The InChIKey is FLDAHVZSIAHLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23F3N2O7/c1-20-5-3-7-23(13-20)48-27-14-21(37(38,39)40)15-28(17-27)49-24-8-4-6-22(16-24)42-35(45)30-12-10-26(19-32(30)36(42)46)47-25-9-11-29-31(18-25)34(44)41(2)33(29)43/h3-19H,1-2H3.

What are the key properties of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 664.59 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[3-[3-(3-methylphenoxy)-5-(trifluoromethyl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 18730835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).