2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C32H16F8N2O5 — CID 58422091

IUPAC2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5c(Oc5c(F)c(F)c(F)c(F)c5F)c4c3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C32H16F8N2O5/c1-11-4-6-14(12(2)8-11)15-7-5-13(9-18(15)32(38,39)40)42-29(44)17-10-16-19(30(45)41(3)28(16)43)26(20(17)31(42)46)47-27-24(36)22(34)21(33)23(35)25(27)37/h4-10H,1-3H3
InChIKeyYATUYJHLJSCPKL-UHFFFAOYSA-N
MW660.47 g/mol
LogP6.23
Rot. Bonds4

About 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58422091) has the molecular formula C32H16F8N2O5 and a molecular weight of 660.47 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58422091
Molecular FormulaC32H16F8N2O5
Molecular Weight660.47 g/mol
Exact Mass660.09
IUPAC Name2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5c(Oc5c(F)c(F)c(F)c(F)c5F)c4c3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C32H16F8N2O5/c1-11-4-6-14(12(2)8-11)15-7-5-13(9-18(15)32(38,39)40)42-29(44)17-10-16-19(30(45)41(3)28(16)43)26(20(17)31(42)46)47-27-24(36)22(34)21(33)23(35)25(27)37/h4-10H,1-3H3
InChIKeyYATUYJHLJSCPKL-UHFFFAOYSA-N
XLogP6.23
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.47
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58422091) is 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(-c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5c(Oc5c(F)c(F)c(F)c(F)c5F)c4c3=O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is YATUYJHLJSCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F8N2O5/c1-11-4-6-14(12(2)8-11)15-7-5-13(9-18(15)32(38,39)40)42-29(44)17-10-16-19(30(45)41(3)28(16)43)26(20(17)31(42)46)47-27-24(36)22(34)21(33)23(35)25(27)37/h4-10H,1-3H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 660.47 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-8-(2,3,4,5,6-pentafluorophenoxy)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58422091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).