5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

C33H20F6N2O7 — CID 58856750

IUPAC5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C33H20F6N2O7/c1-15-3-4-16(11-25(15)42)31(32(34,35)36,33(37,38)39)17-5-10-24(26(43)12-17)41-29(46)21-9-7-19(14-23(21)30(41)47)48-18-6-8-20-22(13-18)28(45)40(2)27(20)44/h3-14,42-43H,1-2H3
InChIKeyGXQMIAGIVLESGR-UHFFFAOYSA-N
MW670.52 g/mol
LogP6.64
Rot. Bonds5

About 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (PubChem CID 58856750) has the molecular formula C33H20F6N2O7 and a molecular weight of 670.52 g/mol. Its IUPAC name is 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
PubChem CID58856750
Molecular FormulaC33H20F6N2O7
Molecular Weight670.52 g/mol
Exact Mass670.12
IUPAC Name5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C33H20F6N2O7/c1-15-3-4-16(11-25(15)42)31(32(34,35)36,33(37,38)39)17-5-10-24(26(43)12-17)41-29(46)21-9-7-19(14-23(21)30(41)47)48-18-6-8-20-22(13-18)28(45)40(2)27(20)44/h3-14,42-43H,1-2H3
InChIKeyGXQMIAGIVLESGR-UHFFFAOYSA-N
XLogP6.64
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.52
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (CID 58856750) is 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc1O.
What is the InChIKey of 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
The InChIKey is GXQMIAGIVLESGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O7/c1-15-3-4-16(11-25(15)42)31(32(34,35)36,33(37,38)39)17-5-10-24(26(43)12-17)41-29(46)21-9-7-19(14-23(21)30(41)47)48-18-6-8-20-22(13-18)28(45)40(2)27(20)44/h3-14,42-43H,1-2H3.
What are the key properties of 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione has a molecular weight of 670.52 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(3-hydroxy-4-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58856750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).