2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C43H26F6N4O8 — CID 21022184

IUPAC2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESNc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(-c7ccc(N)c(O)c7)cc5O)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(O)c2)cc1O
InChIInChI=1S/C43H26F6N4O8/c44-42(45,46)41(43(47,48)49,23-5-7-25-27(17-23)39(60)52(37(25)58)31-11-3-21(15-35(31)56)19-1-9-29(50)33(54)13-19)24-6-8-26-28(18-24)40(61)53(38(26)59)32-12-4-22(16-36(32)57)20-2-10-30(51)34(55)14-20/h1-18,54-57H,50-51H2
InChIKeyACXJHRKQTIGPPT-UHFFFAOYSA-N
MW840.69 g/mol
LogP8.02
Rot. Bonds6

About 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 21022184) has the molecular formula C43H26F6N4O8 and a molecular weight of 840.69 g/mol. Its IUPAC name is 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID21022184
Molecular FormulaC43H26F6N4O8
Molecular Weight840.69 g/mol
Exact Mass840.17
IUPAC Name2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESNc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(-c7ccc(N)c(O)c7)cc5O)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(O)c2)cc1O
InChIInChI=1S/C43H26F6N4O8/c44-42(45,46)41(43(47,48)49,23-5-7-25-27(17-23)39(60)52(37(25)58)31-11-3-21(15-35(31)56)19-1-9-29(50)33(54)13-19)24-6-8-26-28(18-24)40(61)53(38(26)59)32-12-4-22(16-36(32)57)20-2-10-30(51)34(55)14-20/h1-18,54-57H,50-51H2
InChIKeyACXJHRKQTIGPPT-UHFFFAOYSA-N
XLogP8.02
TPSA207.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.69
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2,6-Bis(2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 628572
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
5-(1,3-dioxoisoindol-2-yl)-1-N,3-N-bis(2-hydroxyphenyl)benzene-1,3-dicarboxamide
CID 3500672
N,N'-[Hexafluoroisopropylidenebis(6-hydroxy-3,1-phenylene)]bisphthalimide
CID 101779772
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-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 18739358
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
2,6-Bis[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 21022185
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
5-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione
CID 46853881

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 21022184) is 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is Nc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc(-c7ccc(N)c(O)c7)cc5O)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(O)c2)cc1O.
What is the InChIKey of 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is ACXJHRKQTIGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F6N4O8/c44-42(45,46)41(43(47,48)49,23-5-7-25-27(17-23)39(60)52(37(25)58)31-11-3-21(15-35(31)56)19-1-9-29(50)33(54)13-19)24-6-8-26-28(18-24)40(61)53(38(26)59)32-12-4-22(16-36(32)57)20-2-10-30(51)34(55)14-20/h1-18,54-57H,50-51H2.
What are the key properties of 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 840.69 g/mol, XLogP of 8.02, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-5-[2-[2-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 21022184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).