5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione

C37H29F3N2O5 — CID 164725166

About 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione

5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione (PubChem CID 164725166) has the molecular formula C37H29F3N2O5 and a molecular weight of 638.64 g/mol. Its IUPAC name is 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
• PubChem CID: 164725166
• Molecular Formula: C37H29F3N2O5
• Molecular Weight: 638.64 g/mol
• Exact Mass: 638.20
• IUPAC Name: 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
• SMILES: Cc1cc(C)c(C(c2cc(C)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2C)C(F)(F)F)cc1C
• InChI: InChI=1S/C37H29F3N2O5/c1-17-11-19(3)26(12-18(17)2)31(37(38,39)40)27-13-21(5)30(14-20(27)4)42-35(46)25-10-8-23(16-29(25)36(42)47)32(43)22-7-9-24-28(15-22)34(45)41(6)33(24)44/h7-16,31H,1-6H3
• InChIKey: OIZLGLNYYSWVFD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione (CID 164725166) is 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione is Cc1cc(C)c(C(c2cc(C)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2C)C(F)(F)F)cc1C.

What is the InChIKey of 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The InChIKey is OIZLGLNYYSWVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N2O5/c1-17-11-19(3)26(12-18(17)2)31(37(38,39)40)27-13-21(5)30(14-20(27)4)42-35(46)25-10-8-23(16-29(25)36(42)47)32(43)22-7-9-24-28(15-22)34(45)41(6)33(24)44/h7-16,31H,1-6H3.

What are the key properties of 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione has a molecular weight of 638.64 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 164725166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).