5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione

C51H40F6N2O8S — CID 58979844

About 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione

5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione (PubChem CID 58979844) has the molecular formula C51H40F6N2O8S and a molecular weight of 954.94 g/mol. Its IUPAC name is 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione
• PubChem CID: 58979844
• Molecular Formula: C51H40F6N2O8S
• Molecular Weight: 954.94 g/mol
• Exact Mass: 954.24
• IUPAC Name: 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(N5C(=O)c6ccc(S(=O)(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1
• InChI: InChI=1S/C51H40F6N2O8S/c1-25-9-15-41(39(17-25)50(52,53)54)66-43-26(2)18-30(19-27(43)3)49(6,7)31-20-28(4)44(29(5)21-31)67-42-16-10-32(22-40(42)51(55,56)57)59-47(62)36-14-12-34(24-38(36)48(59)63)68(64,65)33-11-13-35-37(23-33)46(61)58(8)45(35)60/h9-24H,1-8H3
• InChIKey: SVZOGOWVUWYSDP-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.94
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione (CID 58979844) is 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione is Cc1ccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4ccc(N5C(=O)c6ccc(S(=O)(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4C(F)(F)F)c(C)c3)cc2C)c(C(F)(F)F)c1.

What is the InChIKey of 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?

The InChIKey is SVZOGOWVUWYSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40F6N2O8S/c1-25-9-15-41(39(17-25)50(52,53)54)66-43-26(2)18-30(19-27(43)3)49(6,7)31-20-28(4)44(29(5)21-31)67-42-16-10-32(22-40(42)51(55,56)57)59-47(62)36-14-12-34(24-38(36)48(59)63)68(64,65)33-11-13-35-37(23-33)46(61)58(8)45(35)60/h9-24H,1-8H3.

What are the key properties of 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?

5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione has a molecular weight of 954.94 g/mol, XLogP of 12.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[2-[3,5-dimethyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58979844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).