2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate

C93H89F3N2O20 — CID 165046731

IUPAC2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
SMILESCN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(=O)OCC2CO2)cc(-c2cc(C(=O)OCC3CO3)cc(-c3cc(C(=O)OCC4CO4)cc(-c4cc(C(=O)OCC5CO5)cc(-c5cc(C)cc(C(=O)OCC6CO6)c5)c4)c3)c2)c1.Cc1ccc(O)c(C)c1
InChIInChI=1S/C52H46O15.C21H15F3N2O4.C12H18.C8H10O/c1-28-3-30(10-38(5-28)48(53)63-23-43-18-58-43)32-7-34(14-40(12-32)50(55)65-25-45-20-60-45)36-9-37(17-42(16-36)52(57)67-27-47-22-62-47)35-8-33(13-41(15-35)51(56)66-26-46-21-61-46)31-4-29(2)6-39(11-31)49(54)64-24-44-19-59-44;1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6/h3-17,43-47H,18-27H2,1-2H3;4-9H,1-3H3;1-6H3;3-5,9H,1-2H3
InChIKeyPAGYIMUKFWAXAH-UHFFFAOYSA-N
MW1611.72 g/mol
LogP15.30
Rot. Bonds21

About 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate

2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate (PubChem CID 165046731) has the molecular formula C93H89F3N2O20 and a molecular weight of 1611.72 g/mol. Its IUPAC name is 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
PubChem CID165046731
Molecular FormulaC93H89F3N2O20
Molecular Weight1611.72 g/mol
Exact Mass1610.60
IUPAC Name2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
SMILESCN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(=O)OCC2CO2)cc(-c2cc(C(=O)OCC3CO3)cc(-c3cc(C(=O)OCC4CO4)cc(-c4cc(C(=O)OCC5CO5)cc(-c5cc(C)cc(C(=O)OCC6CO6)c5)c4)c3)c2)c1.Cc1ccc(O)c(C)c1
InChIInChI=1S/C52H46O15.C21H15F3N2O4.C12H18.C8H10O/c1-28-3-30(10-38(5-28)48(53)63-23-43-18-58-43)32-7-34(14-40(12-32)50(55)65-25-45-20-60-45)36-9-37(17-42(16-36)52(57)67-27-47-22-62-47)35-8-33(13-41(15-35)51(56)66-26-46-21-61-46)31-4-29(2)6-39(11-31)49(54)64-24-44-19-59-44;1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6/h3-17,43-47H,18-27H2,1-2H3;4-9H,1-3H3;1-6H3;3-5,9H,1-2H3
InChIKeyPAGYIMUKFWAXAH-UHFFFAOYSA-N
XLogP15.30
TPSA289.14 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.72
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate with MolForge

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Related Compounds

3,5-Dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene
CID 159323021
3,5-Dimethylbenzoic acid;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;2,4-dimethylphenol;bis(1,2,3,4,5,6-hexamethylbenzene);methane;2-(3-methyloxetan-3-yl)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxiran-2-ylmethyl 3,5-dimethylbenzoate;bis(yttrium)
CID 159522376
3,5-Dimethylbenzoic acid;1,2,3,4,5,6-hexamethylbenzene;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;phosphorus(2-) monohydride;yttrium
CID 160521884
4,6-Dimethylbenzene-1,3-diol;3,5-dimethylbenzoic acid;tris(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione);1-methyl-4-[2-[(4-methylphenyl)methoxy]ethoxymethyl]benzene;tris(2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 160624990
2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione;2-[5-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
CID 161063905
3,5-Dimethylbenzoic acid;1,2,3,4,5,6-hexamethylbenzene;2-(2-methylprop-2-enoyloxy)ethyl 3-methylbenzoate;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 161831779
3,5-dimethylbenzoic acid;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;2,4-dimethylphenol;1-ethenyl-3,5-dimethylbenzene;1-[(3E)-hexa-3,5-dienoxy]-2,4-dimethylbenzene;tris(1,2,3,4,5,6-hexamethylbenzene);2-methyl-5-[1-(2-methyl-1,3-dioxoisoindol-5-yl)cyclohexyl]isoindole-1,3-dione;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
CID 161893169
methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
CID 10119949
Methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
CID 91177205
4-[3-[4-(3-Hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[6-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexyl]isoindole-1,3-dione
CID 160241386
2-Benzofuran-1,3-dione;ethane;4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol;2-methylisoindole-1,3-dione
CID 161900059
(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
CID 162222829

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
The IUPAC name of 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate (CID 165046731) is 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate.
What is the SMILES notation for 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
The canonical SMILES for 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate is CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(=O)OCC2CO2)cc(-c2cc(C(=O)OCC3CO3)cc(-c3cc(C(=O)OCC4CO4)cc(-c4cc(C(=O)OCC5CO5)cc(-c5cc(C)cc(C(=O)OCC6CO6)c5)c4)c3)c2)c1.Cc1ccc(O)c(C)c1.
What is the InChIKey of 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
The InChIKey is PAGYIMUKFWAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O15.C21H15F3N2O4.C12H18.C8H10O/c1-28-3-30(10-38(5-28)48(53)63-23-43-18-58-43)32-7-34(14-40(12-32)50(55)65-25-45-20-60-45)36-9-37(17-42(16-36)52(57)67-27-47-22-62-47)35-8-33(13-41(15-35)51(56)66-26-46-21-61-46)31-4-29(2)6-39(11-31)49(54)64-24-44-19-59-44;1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6/h3-17,43-47H,18-27H2,1-2H3;4-9H,1-3H3;1-6H3;3-5,9H,1-2H3.
What are the key properties of 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate?
2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate has a molecular weight of 1611.72 g/mol, XLogP of 15.30, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylphenol;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;oxiran-2-ylmethyl 3-methyl-5-[3-[3-[3-[3-methyl-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]-5-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 165046731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).