2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C36H26F6N2O6 — CID 58498417

IUPAC2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
SMILESCc1cc(C(C)(c2ccc(O)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)ccc1O
InChIInChI=1S/C36H26F6N2O6/c1-17-13-18(7-11-27(17)45)33(2,35(37,38)39)21-8-12-28(46)26(16-21)44-31(49)23-10-6-20(15-25(23)32(44)50)34(3,36(40,41)42)19-5-9-22-24(14-19)30(48)43(4)29(22)47/h5-16,45-46H,1-4H3
InChIKeyPJGFXLZEBLCMRX-UHFFFAOYSA-N
MW696.60 g/mol
LogP7.17
Rot. Bonds5

About 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 58498417) has the molecular formula C36H26F6N2O6 and a molecular weight of 696.60 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
PubChem CID58498417
Molecular FormulaC36H26F6N2O6
Molecular Weight696.60 g/mol
Exact Mass696.17
IUPAC Name2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
SMILESCc1cc(C(C)(c2ccc(O)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)ccc1O
InChIInChI=1S/C36H26F6N2O6/c1-17-13-18(7-11-27(17)45)33(2,35(37,38)39)21-8-12-28(46)26(16-21)44-31(49)23-10-6-20(15-25(23)32(44)50)34(3,36(40,41)42)19-5-9-22-24(14-19)30(48)43(4)29(22)47/h5-16,45-46H,1-4H3
InChIKeyPJGFXLZEBLCMRX-UHFFFAOYSA-N
XLogP7.17
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 58498417) is 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is Cc1cc(C(C)(c2ccc(O)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)ccc1O.
What is the InChIKey of 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The InChIKey is PJGFXLZEBLCMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N2O6/c1-17-13-18(7-11-27(17)45)33(2,35(37,38)39)21-8-12-28(46)26(16-21)44-31(49)23-10-6-20(15-25(23)32(44)50)34(3,36(40,41)42)19-5-9-22-24(14-19)30(48)43(4)29(22)47/h5-16,45-46H,1-4H3.
What are the key properties of 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 696.60 g/mol, XLogP of 7.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 58498417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).