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

C140H159F3N8O28 — CID 160624990

IUPAC4,6-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
SMILESCC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1cc(C)c(O)cc1O.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(COCCOCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H15F3N2O4.3C18H12N2O4.C18H22O2.3C10H22O2.C9H10O2.C8H10O2/c1-20(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;3*1-19-15(21)11-5-3-9(7-13(11)17(19)23)10-4-6-12-14(8-10)18(24)20(2)16(12)22;1-15-3-7-17(8-4-15)13-19-11-12-20-14-18-9-5-16(2)6-10-18;3*1-9(2)7-11-5-6-12-8-10(3)4;1-6-3-7(2)5-8(4-6)9(10)11;1-5-3-6(2)8(10)4-7(5)9/h4-9H,1-3H3;3*3-8H,1-2H3;3-10H,11-14H2,1-2H3;3*9-10H,5-8H2,1-4H3;3-5H,1-2H3,(H,10,11);3-4,9-10H,1-2H3
InChIKeyRHEJUXXNXKQMLW-UHFFFAOYSA-N
MW2458.83 g/mol
LogP23.17
Rot. Bonds34

About 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

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 (PubChem CID 160624990) has the molecular formula C140H159F3N8O28 and a molecular weight of 2458.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID160624990
Molecular FormulaC140H159F3N8O28
Molecular Weight2458.83 g/mol
Exact Mass2457.12
IUPAC Name4,6-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
SMILESCC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1cc(C)c(O)cc1O.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(COCCOCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H15F3N2O4.3C18H12N2O4.C18H22O2.3C10H22O2.C9H10O2.C8H10O2/c1-20(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;3*1-19-15(21)11-5-3-9(7-13(11)17(19)23)10-4-6-12-14(8-10)18(24)20(2)16(12)22;1-15-3-7-17(8-4-15)13-19-11-12-20-14-18-9-5-16(2)6-10-18;3*1-9(2)7-11-5-6-12-8-10(3)4;1-6-3-7(2)5-8(4-6)9(10)11;1-5-3-6(2)8(10)4-7(5)9/h4-9H,1-3H3;3*3-8H,1-2H3;3-10H,11-14H2,1-2H3;3*9-10H,5-8H2,1-4H3;3-5H,1-2H3,(H,10,11);3-4,9-10H,1-2H3
InChIKeyRHEJUXXNXKQMLW-UHFFFAOYSA-N
XLogP23.17
TPSA450.64 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms179
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002458.83
LogP ≤ 523.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1cc(C)c(O)cc1O.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(COCCOCc2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is RHEJUXXNXKQMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4.3C18H12N2O4.C18H22O2.3C10H22O2.C9H10O2.C8H10O2/c1-20(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;3*1-19-15(21)11-5-3-9(7-13(11)17(19)23)10-4-6-12-14(8-10)18(24)20(2)16(12)22;1-15-3-7-17(8-4-15)13-19-11-12-20-14-18-9-5-16(2)6-10-18;3*1-9(2)7-11-5-6-12-8-10(3)4;1-6-3-7(2)5-8(4-6)9(10)11;1-5-3-6(2)8(10)4-7(5)9/h4-9H,1-3H3;3*3-8H,1-2H3;3-10H,11-14H2,1-2H3;3*9-10H,5-8H2,1-4H3;3-5H,1-2H3,(H,10,11);3-4,9-10H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2458.83 g/mol, XLogP of 23.17, 34 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160624990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).