5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione

C28H20F6N2O4 — CID 91154316

About 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione

5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione (PubChem CID 91154316) has the molecular formula C28H20F6N2O4 and a molecular weight of 562.47 g/mol. Its IUPAC name is 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione.

Molecular Properties

• Compound Name: 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione
• PubChem CID: 91154316
• Molecular Formula: C28H20F6N2O4
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.13
• IUPAC Name: 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione
• SMILES: O=C1c2cc3c(cc2C(=O)N1CCc1ccc(C(F)(F)F)cc1)C(O)N(CCc1ccc(C(F)(F)F)cc1)C3=O
• InChI: InChI=1S/C28H20F6N2O4/c29-27(30,31)17-5-1-15(2-6-17)9-11-35-23(37)19-13-21-22(14-20(19)24(35)38)26(40)36(25(21)39)12-10-16-3-7-18(8-4-16)28(32,33)34/h1-8,13-14,23,37H,9-12H2
• InChIKey: XDMNPTDRXYGDCW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?

The IUPAC name of 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione (CID 91154316) is 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione.

What is the SMILES notation for 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?

The canonical SMILES for 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione is O=C1c2cc3c(cc2C(=O)N1CCc1ccc(C(F)(F)F)cc1)C(O)N(CCc1ccc(C(F)(F)F)cc1)C3=O.

What is the InChIKey of 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?

The InChIKey is XDMNPTDRXYGDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O4/c29-27(30,31)17-5-1-15(2-6-17)9-11-35-23(37)19-13-21-22(14-20(19)24(35)38)26(40)36(25(21)39)12-10-16-3-7-18(8-4-16)28(32,33)34/h1-8,13-14,23,37H,9-12H2.

What are the key properties of 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?

5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione has a molecular weight of 562.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione is sourced from PubChem (CID 91154316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).