6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C32H21F3N2O6 — CID 130467222

IUPAC6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(Oc3ccc(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)cc3C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C32H21F3N2O6/c1-16-4-10-27(25(12-16)32(33,34)35)43-20-8-6-19(7-9-20)42-26-11-5-18(13-17(26)2)37-30(40)23-14-21-22(15-24(23)31(37)41)29(39)36(3)28(21)38/h4-15H,1-3H3
InChIKeyDSLKPKWYKZYFTG-UHFFFAOYSA-N
MW586.52 g/mol
LogP5.66
Rot. Bonds5

About 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 130467222) has the molecular formula C32H21F3N2O6 and a molecular weight of 586.52 g/mol. Its IUPAC name is 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID130467222
Molecular FormulaC32H21F3N2O6
Molecular Weight586.52 g/mol
Exact Mass586.14
IUPAC Name6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(Oc3ccc(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)cc3C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C32H21F3N2O6/c1-16-4-10-27(25(12-16)32(33,34)35)43-20-8-6-19(7-9-20)42-26-11-5-18(13-17(26)2)37-30(40)23-14-21-22(15-24(23)31(37)41)29(39)36(3)28(21)38/h4-15H,1-3H3
InChIKeyDSLKPKWYKZYFTG-UHFFFAOYSA-N
XLogP5.66
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 130467222) is 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(Oc3ccc(-n4c(=O)c5cc6c(=O)n(C)c(=O)c6cc5c4=O)cc3C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is DSLKPKWYKZYFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2O6/c1-16-4-10-27(25(12-16)32(33,34)35)43-20-8-6-19(7-9-20)42-26-11-5-18(13-17(26)2)37-30(40)23-14-21-22(15-24(23)31(37)41)29(39)36(3)28(21)38/h4-15H,1-3H3.
What are the key properties of 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 586.52 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-methyl-4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 130467222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).