5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione

C35H24F6N2O6 — CID 21350854

IUPAC5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione
SMILESCc1cc(C(c2ccc(O)c(N3C(=O)c4cc(C)c(-c5cc6c(cc5C)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C35H24F6N2O6/c1-15-10-22-24(30(47)42(4)29(22)46)13-20(15)21-14-25-23(11-16(21)2)31(48)43(32(25)49)26-12-19(6-8-28(26)45)33(34(36,37)38,35(39,40)41)18-5-7-27(44)17(3)9-18/h5-14,44-45H,1-4H3
InChIKeyHHKABYXKMBPWGU-UHFFFAOYSA-N
MW682.57 g/mol
LogP7.13
Rot. Bonds4

About 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione

5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione (PubChem CID 21350854) has the molecular formula C35H24F6N2O6 and a molecular weight of 682.57 g/mol. Its IUPAC name is 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione
PubChem CID21350854
Molecular FormulaC35H24F6N2O6
Molecular Weight682.57 g/mol
Exact Mass682.15
IUPAC Name5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione
SMILESCc1cc(C(c2ccc(O)c(N3C(=O)c4cc(C)c(-c5cc6c(cc5C)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C35H24F6N2O6/c1-15-10-22-24(30(47)42(4)29(22)46)13-20(15)21-14-25-23(11-16(21)2)31(48)43(32(25)49)26-12-19(6-8-28(26)45)33(34(36,37)38,35(39,40)41)18-5-7-27(44)17(3)9-18/h5-14,44-45H,1-4H3
InChIKeyHHKABYXKMBPWGU-UHFFFAOYSA-N
XLogP7.13
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.57
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
CID 25134257
2,6-Bis(2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 628572
N-(2-hydroxy-5-methylphenyl)-1,3-dioxo-2-propyl-5-isoindolecarboxamide
CID 976485
2-(2-Hydroxyphenyl)-5-[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1126512
5,5'-Carbonylbis[2-(2-hydroxy-4-methylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 2831558
4-(1,3-dihydroisoindol-2-ylmethyl)-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 25155163
N,N'-[Hexafluoroisopropylidenebis(6-hydroxy-3,1-phenylene)]bisphthalimide
CID 101779772
2,6-bis(2-hydroxy-5-methylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CID 1366088
2-(2-Hydroxy-5-{2,2,2-trifluoro-1-[4-hydroxy-3-(5-nitro-1,3-dioxobenzo[c]azoli n-2-yl)phenyl]-1-(trifluoromethyl)ethyl}phenyl)-5-nitrobenzo[c]azolidine-1,3-d ione
CID 4408076
2,2'-[(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)bis(6-hydroxybenzene-3,1-diyl)]bis(1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid)
CID 4319306
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 18739359
N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide
CID 20625686

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione?
The IUPAC name of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione (CID 21350854) is 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione is Cc1cc(C(c2ccc(O)c(N3C(=O)c4cc(C)c(-c5cc6c(cc5C)C(=O)N(C)C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione?
The InChIKey is HHKABYXKMBPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N2O6/c1-15-10-22-24(30(47)42(4)29(22)46)13-20(15)21-14-25-23(11-16(21)2)31(48)43(32(25)49)26-12-19(6-8-28(26)45)33(34(36,37)38,35(39,40)41)18-5-7-27(44)17(3)9-18/h5-14,44-45H,1-4H3.
What are the key properties of 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione?
5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione has a molecular weight of 682.57 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-6-methyl-1,3-dioxoisoindol-5-yl]-2,6-dimethylisoindole-1,3-dione is sourced from PubChem (CID 21350854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).