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

C38H22F6N2O7 — CID 18730834

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

2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 18730834) has the molecular formula C38H22F6N2O7 and a molecular weight of 732.59 g/mol. Its IUPAC name is 2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• PubChem CID: 18730834
• Molecular Formula: C38H22F6N2O7
• Molecular Weight: 732.59 g/mol
• Exact Mass: 732.13
• IUPAC Name: 2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• SMILES: Cc1cc(Oc2cccc(Oc3cc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C38H22F6N2O7/c1-19-10-20(37(39,40)41)13-27(11-19)52-23-4-3-5-24(16-23)53-28-14-21(38(42,43)44)12-22(15-28)46-35(49)30-9-7-26(18-32(30)36(46)50)51-25-6-8-29-31(17-25)34(48)45(2)33(29)47/h3-18H,1-2H3
• InChIKey: JMBTWTQVFKGAGY-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.59
LogP ≤ 5	9.44
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-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 18730834) is 2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

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

The canonical SMILES for 2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is Cc1cc(Oc2cccc(Oc3cc(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.

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

The InChIKey is JMBTWTQVFKGAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F6N2O7/c1-19-10-20(37(39,40)41)13-27(11-19)52-23-4-3-5-24(16-23)53-28-14-21(38(42,43)44)12-22(15-28)46-35(49)30-9-7-26(18-32(30)36(46)50)51-25-6-8-29-31(17-25)34(48)45(2)33(29)47/h3-18H,1-2H3.

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

2-methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 732.59 g/mol, XLogP of 9.44, 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-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 18730834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).