2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione

C44H40N2O9 — CID 159592981

IUPAC2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione
SMILESC.C=C1CCC(N2C(=O)c3cccc(OCCc4ccccc4)c3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3cccc(Oc4ccccc4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H21NO4.C20H15NO5.CH4/c1-15-10-11-18(19(25)14-15)24-22(26)17-8-5-9-20(21(17)23(24)27)28-13-12-16-6-3-2-4-7-16;22-12-9-10-15(16(23)11-12)21-19(24)14-7-4-8-17(18(14)20(21)25)26-13-5-2-1-3-6-13;/h2-9,18H,1,10-14H2;1-8,15H,9-11H2;1H4
InChIKeyMKLYCYXFFBEXHV-UHFFFAOYSA-N
MW740.81 g/mol
LogP6.98
Rot. Bonds8

About 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione (PubChem CID 159592981) has the molecular formula C44H40N2O9 and a molecular weight of 740.81 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione
PubChem CID159592981
Molecular FormulaC44H40N2O9
Molecular Weight740.81 g/mol
Exact Mass740.27
IUPAC Name2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione
SMILESC.C=C1CCC(N2C(=O)c3cccc(OCCc4ccccc4)c3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3cccc(Oc4ccccc4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H21NO4.C20H15NO5.CH4/c1-15-10-11-18(19(25)14-15)24-22(26)17-8-5-9-20(21(17)23(24)27)28-13-12-16-6-3-2-4-7-16;22-12-9-10-15(16(23)11-12)21-19(24)14-7-4-8-17(18(14)20(21)25)26-13-5-2-1-3-6-13;/h2-9,18H,1,10-14H2;1-8,15H,9-11H2;1H4
InChIKeyMKLYCYXFFBEXHV-UHFFFAOYSA-N
XLogP6.98
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[2-methyl-
CID 108585
4-[2-[2-(2-Benzyloxyethoxy)ethoxy]ethoxy]-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione
CID 147119845
2-Cyclohexyl-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 164612392
1H-Isoindole-1,3(2H)-dione, 4-[4-[1-[4-[(2,3-dihydro-2-methyl-1,3-dioxo-1H-isoindol-5-yl)oxy]phenyl]-1-methylethyl]phenoxy]-2-methyl-
CID 113161
4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388880
4-[7-[[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388884
2-(2,4-Dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58388899
4-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388912
4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388922
4-[7-[(3,4-difluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388948
2-(2,4-Dioxocyclohexyl)-4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58388972
4-[7-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388983

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione (CID 159592981) is 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione is C.C=C1CCC(N2C(=O)c3cccc(OCCc4ccccc4)c3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3cccc(Oc4ccccc4)c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione?
The InChIKey is MKLYCYXFFBEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4.C20H15NO5.CH4/c1-15-10-11-18(19(25)14-15)24-22(26)17-8-5-9-20(21(17)23(24)27)28-13-12-16-6-3-2-4-7-16;22-12-9-10-15(16(23)11-12)21-19(24)14-7-4-8-17(18(14)20(21)25)26-13-5-2-1-3-6-13;/h2-9,18H,1,10-14H2;1-8,15H,9-11H2;1H4.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione has a molecular weight of 740.81 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-phenoxyisoindole-1,3-dione;methane;2-(4-methylidene-2-oxocyclohexyl)-4-(2-phenylethoxy)isoindole-1,3-dione is sourced from PubChem (CID 159592981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).