2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C27H16F6N2O6 — CID 59993847

IUPAC2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C27H16F6N2O6/c1-11-7-12(3-5-19(11)36)25(26(28,29)30,27(31,32)33)13-4-6-20(37)18(8-13)35-23(40)16-9-14-15(10-17(16)24(35)41)22(39)34(2)21(14)38/h3-10,36-37H,1-2H3
InChIKeyVXJMOUNKCVTDIN-UHFFFAOYSA-N
MW578.42 g/mol
LogP3.57
Rot. Bonds3

About 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 59993847) has the molecular formula C27H16F6N2O6 and a molecular weight of 578.42 g/mol. Its IUPAC name is 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID59993847
Molecular FormulaC27H16F6N2O6
Molecular Weight578.42 g/mol
Exact Mass578.09
IUPAC Name2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1cc(C(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C27H16F6N2O6/c1-11-7-12(3-5-19(11)36)25(26(28,29)30,27(31,32)33)13-4-6-20(37)18(8-13)35-23(40)16-9-14-15(10-17(16)24(35)41)22(39)34(2)21(14)38/h3-10,36-37H,1-2H3
InChIKeyVXJMOUNKCVTDIN-UHFFFAOYSA-N
XLogP3.57
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 59993847) is 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1cc(C(c2ccc(O)c(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is VXJMOUNKCVTDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O6/c1-11-7-12(3-5-19(11)36)25(26(28,29)30,27(31,32)33)13-4-6-20(37)18(8-13)35-23(40)16-9-14-15(10-17(16)24(35)41)22(39)34(2)21(14)38/h3-10,36-37H,1-2H3.
What are the key properties of 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 578.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 59993847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).