4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione

C26H14F8N2O4 — CID 90921820

IUPAC4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione
SMILESO=C1c2c(F)c3c(c(F)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1)C(O)N(Cc1ccc(C(F)(F)F)cc1)C3=O
InChIInChI=1S/C26H14F8N2O4/c27-19-15-16(22(38)35(21(15)37)9-11-1-5-13(6-2-11)25(29,30)31)20(28)18-17(19)23(39)36(24(18)40)10-12-3-7-14(8-4-12)26(32,33)34/h1-8,21,37H,9-10H2
InChIKeyTZHWYVGHUOPOJS-UHFFFAOYSA-N
MW570.39 g/mol
LogP5.45
Rot. Bonds4

About 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione

4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione (PubChem CID 90921820) has the molecular formula C26H14F8N2O4 and a molecular weight of 570.39 g/mol. Its IUPAC name is 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione.

Molecular Properties

Compound Name4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione
PubChem CID90921820
Molecular FormulaC26H14F8N2O4
Molecular Weight570.39 g/mol
Exact Mass570.08
IUPAC Name4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione
SMILESO=C1c2c(F)c3c(c(F)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1)C(O)N(Cc1ccc(C(F)(F)F)cc1)C3=O
InChIInChI=1S/C26H14F8N2O4/c27-19-15-16(22(38)35(21(15)37)9-11-1-5-13(6-2-11)25(29,30)31)20(28)18-17(19)23(39)36(24(18)40)10-12-3-7-14(8-4-12)26(32,33)34/h1-8,21,37H,9-10H2
InChIKeyTZHWYVGHUOPOJS-UHFFFAOYSA-N
XLogP5.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?
The IUPAC name of 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione (CID 90921820) is 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione.
What is the SMILES notation for 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?
The canonical SMILES for 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione is O=C1c2c(F)c3c(c(F)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1)C(O)N(Cc1ccc(C(F)(F)F)cc1)C3=O.
What is the InChIKey of 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?
The InChIKey is TZHWYVGHUOPOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N2O4/c27-19-15-16(22(38)35(21(15)37)9-11-1-5-13(6-2-11)25(29,30)31)20(28)18-17(19)23(39)36(24(18)40)10-12-3-7-14(8-4-12)26(32,33)34/h1-8,21,37H,9-10H2.
What are the key properties of 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione?
4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione has a molecular weight of 570.39 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-difluoro-5-hydroxy-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,4-f]isoindole-1,3,7-trione is sourced from PubChem (CID 90921820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).