2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C38H26F8N2O7 — CID 23382054

About 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 23382054) has the molecular formula C38H26F8N2O7 and a molecular weight of 774.62 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• PubChem CID: 23382054
• Molecular Formula: C38H26F8N2O7
• Molecular Weight: 774.62 g/mol
• Exact Mass: 774.16
• IUPAC Name: 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• SMILES: Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2cc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)ccc2C)cc1
• InChI: InChI=1S/C38H26F8N2O7/c1-19-4-10-24(11-5-19)54-17-35(39,40)37(43,44)38(45,46)36(41,42)18-55-29-16-23(9-6-20(29)2)48-33(52)26-13-8-22(15-28(26)34(48)53)30(49)21-7-12-25-27(14-21)32(51)47(3)31(25)50/h4-16H,17-18H2,1-3H3
• InChIKey: KGRYECWGYJFMTA-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.62
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 23382054) is 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2cc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)ccc2C)cc1.

What is the InChIKey of 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The InChIKey is KGRYECWGYJFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F8N2O7/c1-19-4-10-24(11-5-19)54-17-35(39,40)37(43,44)38(45,46)36(41,42)18-55-29-16-23(9-6-20(29)2)48-33(52)26-13-8-22(15-28(26)34(48)53)30(49)21-7-12-25-27(14-21)32(51)47(3)31(25)50/h4-16H,17-18H2,1-3H3.

What are the key properties of 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 774.62 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-methyl-3-[2,2,3,3,4,4,5,5-octafluoro-6-(4-methylphenoxy)hexoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 23382054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).