4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione

C126H120N6O26 — CID 158827754

IUPAC4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(OC(=O)c4ccco4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OC(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCC(C)(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCCc4ccccc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCc4ccc5ccccc5c4)c3C2=O)C(=O)C1
InChIInChI=1S/C27H23NO4.C24H23NO4.C21H25NO4.C20H15NO6.C18H19NO4.C16H15NO4/c1-17-9-12-22(23(29)15-17)28-26(30)21-7-4-8-24(25(21)27(28)31)32-14-13-18-10-11-19-5-2-3-6-20(19)16-18;1-16-12-13-19(20(26)15-16)25-23(27)18-10-5-11-21(22(18)24(25)28)29-14-6-9-17-7-3-2-4-8-17;1-13-8-9-15(16(23)12-13)22-19(24)14-6-5-7-17(18(14)20(22)25)26-11-10-21(2,3)4;1-11-7-8-13(14(22)10-11)21-18(23)12-4-2-5-15(17(12)19(21)24)27-20(25)16-6-3-9-26-16;1-10(2)23-15-6-4-5-12-16(15)18(22)19(17(12)21)13-8-7-11(3)9-14(13)20;1-9-6-7-11(12(18)8-9)17-15(19)10-4-3-5-13(21-2)14(10)16(17)20/h2-8,10-11,16,22H,1,9,12-15H2;2-5,7-8,10-11,19H,1,6,9,12-15H2;5-7,15H,1,8-12H2,2-4H3;2-6,9,13H,1,7-8,10H2;4-6,10,13H,3,7-9H2,1-2H3;3-5,11H,1,6-8H2,2H3
InChIKeyIWQRTCHDERSVPY-UHFFFAOYSA-N
MW2134.36 g/mol
LogP19.97
Rot. Bonds23

About 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione

4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione (PubChem CID 158827754) has the molecular formula C126H120N6O26 and a molecular weight of 2134.36 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione
PubChem CID158827754
Molecular FormulaC126H120N6O26
Molecular Weight2134.36 g/mol
Exact Mass2132.83
IUPAC Name4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(OC(=O)c4ccco4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OC(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCC(C)(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCCc4ccccc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCc4ccc5ccccc5c4)c3C2=O)C(=O)C1
InChIInChI=1S/C27H23NO4.C24H23NO4.C21H25NO4.C20H15NO6.C18H19NO4.C16H15NO4/c1-17-9-12-22(23(29)15-17)28-26(30)21-7-4-8-24(25(21)27(28)31)32-14-13-18-10-11-19-5-2-3-6-20(19)16-18;1-16-12-13-19(20(26)15-16)25-23(27)18-10-5-11-21(22(18)24(25)28)29-14-6-9-17-7-3-2-4-8-17;1-13-8-9-15(16(23)12-13)22-19(24)14-6-5-7-17(18(14)20(22)25)26-11-10-21(2,3)4;1-11-7-8-13(14(22)10-11)21-18(23)12-4-2-5-15(17(12)19(21)24)27-20(25)16-6-3-9-26-16;1-10(2)23-15-6-4-5-12-16(15)18(22)19(17(12)21)13-8-7-11(3)9-14(13)20;1-9-6-7-11(12(18)8-9)17-15(19)10-4-3-5-13(21-2)14(10)16(17)20/h2-8,10-11,16,22H,1,9,12-15H2;2-5,7-8,10-11,19H,1,6,9,12-15H2;5-7,15H,1,8-12H2,2-4H3;2-6,9,13H,1,7-8,10H2;4-6,10,13H,3,7-9H2,1-2H3;3-5,11H,1,6-8H2,2H3
InChIKeyIWQRTCHDERSVPY-UHFFFAOYSA-N
XLogP19.97
TPSA412.29 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002134.36
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione?
The IUPAC name of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione (CID 158827754) is 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(OC(=O)c4ccco4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OC(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OC)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCC(C)(C)C)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCCc4ccccc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(OCCc4ccc5ccccc5c4)c3C2=O)C(=O)C1.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione?
The InChIKey is IWQRTCHDERSVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4.C24H23NO4.C21H25NO4.C20H15NO6.C18H19NO4.C16H15NO4/c1-17-9-12-22(23(29)15-17)28-26(30)21-7-4-8-24(25(21)27(28)31)32-14-13-18-10-11-19-5-2-3-6-20(19)16-18;1-16-12-13-19(20(26)15-16)25-23(27)18-10-5-11-21(22(18)24(25)28)29-14-6-9-17-7-3-2-4-8-17;1-13-8-9-15(16(23)12-13)22-19(24)14-6-5-7-17(18(14)20(22)25)26-11-10-21(2,3)4;1-11-7-8-13(14(22)10-11)21-18(23)12-4-2-5-15(17(12)19(21)24)27-20(25)16-6-3-9-26-16;1-10(2)23-15-6-4-5-12-16(15)18(22)19(17(12)21)13-8-7-11(3)9-14(13)20;1-9-6-7-11(12(18)8-9)17-15(19)10-4-3-5-13(21-2)14(10)16(17)20/h2-8,10-11,16,22H,1,9,12-15H2;2-5,7-8,10-11,19H,1,6,9,12-15H2;5-7,15H,1,8-12H2,2-4H3;2-6,9,13H,1,7-8,10H2;4-6,10,13H,3,7-9H2,1-2H3;3-5,11H,1,6-8H2,2H3.
What are the key properties of 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione?
4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione has a molecular weight of 2134.36 g/mol, XLogP of 19.97, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl] furan-2-carboxylate;2-(4-methylidene-2-oxocyclohexyl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(3-phenylpropoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-propan-2-yloxyisoindole-1,3-dione is sourced from PubChem (CID 158827754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).