4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride

C125H123ClN6O21 — CID 159947926

About 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride

4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride (PubChem CID 159947926) has the molecular formula C125H123ClN6O21 and a molecular weight of 2080.83 g/mol. Its IUPAC name is 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride
• PubChem CID: 159947926
• Molecular Formula: C125H123ClN6O21
• Molecular Weight: 2080.83 g/mol
• Exact Mass: 2078.84
• IUPAC Name: 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride
• SMILES: C=C1CCC(N2C(=O)c3cccc(Oc4ccc(C(C)(C)CC)cc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc(OCCN(C)C)cc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc5c(c4)CCC5)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc5c(c4)CCCC5)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4cccc(C(C)(C)C)c4)c3C2=O)C(=O)C1.Cl
• InChI: InChI=1S/C26H27NO4.C25H26N2O5.C25H23NO4.C25H25NO4.C24H21NO4.ClH/c1-5-26(3,4)17-10-12-18(13-11-17)31-22-8-6-7-19-23(22)25(30)27(24(19)29)20-14-9-16(2)15-21(20)28;1-16-7-12-20(21(28)15-16)27-24(29)19-5-4-6-22(23(19)25(27)30)32-18-10-8-17(9-11-18)31-14-13-26(2)3;1-15-9-12-20(21(27)13-15)26-24(28)19-7-4-8-22(23(19)25(26)29)30-18-11-10-16-5-2-3-6-17(16)14-18;1-15-11-12-19(20(27)13-15)26-23(28)18-9-6-10-21(22(18)24(26)29)30-17-8-5-7-16(14-17)25(2,3)4;1-14-8-11-19(20(26)12-14)25-23(27)18-6-3-7-21(22(18)24(25)28)29-17-10-9-15-4-2-5-16(15)13-17;/h6-8,10-13,20H,2,5,9,14-15H2,1,3-4H3;4-6,8-11,20H,1,7,12-15H2,2-3H3;4,7-8,10-11,14,20H,1-3,5-6,9,12-13H2;5-10,14,19H,1,11-13H2,2-4H3;3,6-7,9-10,13,19H,1-2,4-5,8,11-12H2;1H
• InChIKey: IDWZUSAACSATPZ-UHFFFAOYSA-N
• XLogP: 23.48
• TPSA: 330.87 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2080.83
LogP ≤ 5	23.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride?

The IUPAC name of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride (CID 159947926) is 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride?

The canonical SMILES for 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride is C=C1CCC(N2C(=O)c3cccc(Oc4ccc(C(C)(C)CC)cc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc(OCCN(C)C)cc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc5c(c4)CCC5)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc5c(c4)CCCC5)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4cccc(C(C)(C)C)c4)c3C2=O)C(=O)C1.Cl.

What is the InChIKey of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride?

The InChIKey is IDWZUSAACSATPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4.C25H26N2O5.C25H23NO4.C25H25NO4.C24H21NO4.ClH/c1-5-26(3,4)17-10-12-18(13-11-17)31-22-8-6-7-19-23(22)25(30)27(24(19)29)20-14-9-16(2)15-21(20)28;1-16-7-12-20(21(28)15-16)27-24(29)19-5-4-6-22(23(19)25(27)30)32-18-10-8-17(9-11-18)31-14-13-26(2)3;1-15-9-12-20(21(27)13-15)26-24(28)19-7-4-8-22(23(19)25(26)29)30-18-11-10-16-5-2-3-6-17(16)14-18;1-15-11-12-19(20(27)13-15)26-23(28)18-9-6-10-21(22(18)24(26)29)30-17-8-5-7-16(14-17)25(2,3)4;1-14-8-11-19(20(26)12-14)25-23(27)18-6-3-7-21(22(18)24(25)28)29-17-10-9-15-4-2-5-16(15)13-17;/h6-8,10-13,20H,2,5,9,14-15H2,1,3-4H3;4-6,8-11,20H,1,7,12-15H2,2-3H3;4,7-8,10-11,14,20H,1-3,5-6,9,12-13H2;5-10,14,19H,1,11-13H2,2-4H3;3,6-7,9-10,13,19H,1-2,4-5,8,11-12H2;1H.

What are the key properties of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride?

4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride has a molecular weight of 2080.83 g/mol, XLogP of 23.48, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-[2-(dimethylamino)ethoxy]phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-[4-(2-methylbutan-2-yl)phenoxy]-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 159947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).