5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione

C34H20F6N2O7 — CID 59993853

About 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione

5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione (PubChem CID 59993853) has the molecular formula C34H20F6N2O7 and a molecular weight of 682.53 g/mol. Its IUPAC name is 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
• PubChem CID: 59993853
• Molecular Formula: C34H20F6N2O7
• Molecular Weight: 682.53 g/mol
• Exact Mass: 682.12
• IUPAC Name: 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
• SMILES: Cc1cc(C(c2ccc(O)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C34H20F6N2O7/c1-15-11-18(5-9-25(15)43)32(33(35,36)37,34(38,39)40)19-6-10-26(44)24(14-19)42-30(48)21-8-4-17(13-23(21)31(42)49)27(45)16-3-7-20-22(12-16)29(47)41(2)28(20)46/h3-14,43-44H,1-2H3
• InChIKey: XNNCUQDISMXRRU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.53
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
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 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione (CID 59993853) is 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione is Cc1cc(C(c2ccc(O)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The InChIKey is XNNCUQDISMXRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6N2O7/c1-15-11-18(5-9-25(15)43)32(33(35,36)37,34(38,39)40)19-6-10-26(44)24(14-19)42-30(48)21-8-4-17(13-23(21)31(42)49)27(45)16-3-7-20-22(12-16)29(47)41(2)28(20)46/h3-14,43-44H,1-2H3.

What are the key properties of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione has a molecular weight of 682.53 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 59993853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).