4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione

C123H117N5O20 — CID 158720729

About 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione

4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione (PubChem CID 158720729) has the molecular formula C123H117N5O20 and a molecular weight of 1985.30 g/mol. Its IUPAC name is 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione
• PubChem CID: 158720729
• Molecular Formula: C123H117N5O20
• Molecular Weight: 1985.30 g/mol
• Exact Mass: 1983.83
• IUPAC Name: 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(Oc4ccc(C(C)(C)C)cc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc(C(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
• InChI: InChI=1S/C25H23NO4.2C25H25NO4.C24H21NO4.C24H23NO4/c1-15-9-12-20(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;1-15-8-13-19(20(27)14-15)26-23(28)18-6-5-7-21(22(18)24(26)29)30-17-11-9-16(10-12-17)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;1-14(2)16-8-10-17(11-9-16)29-21-6-4-5-18-22(21)24(28)25(23(18)27)19-12-7-15(3)13-20(19)26/h4,7-8,10-11,14,20H,1-3,5-6,9,12-13H2;5-10,14,19H,1,11-13H2,2-4H3;5-7,9-12,19H,1,8,13-14H2,2-4H3;3,6-7,9-10,13,19H,1-2,4-5,8,11-12H2;4-6,8-11,14,19H,3,7,12-13H2,1-2H3
• InChIKey: IJWPEFJFZNMMNE-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 318.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.30
LogP ≤ 5	23.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione?

The IUPAC name of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione (CID 158720729) is 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione.

What is the SMILES notation for 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione?

The canonical SMILES for 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(Oc4ccc(C(C)(C)C)cc4)c3C2=O)C(=O)C1.C=C1CCC(N2C(=O)c3cccc(Oc4ccc(C(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.

What is the InChIKey of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione?

The InChIKey is IJWPEFJFZNMMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4.2C25H25NO4.C24H21NO4.C24H23NO4/c1-15-9-12-20(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;1-15-8-13-19(20(27)14-15)26-23(28)18-6-5-7-21(22(18)24(26)29)30-17-11-9-16(10-12-17)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;1-14(2)16-8-10-17(11-9-16)29-21-6-4-5-18-22(21)24(28)25(23(18)27)19-12-7-15(3)13-20(19)26/h4,7-8,10-11,14,20H,1-3,5-6,9,12-13H2;5-10,14,19H,1,11-13H2,2-4H3;5-7,9-12,19H,1,8,13-14H2,2-4H3;3,6-7,9-10,13,19H,1-2,4-5,8,11-12H2;4-6,8-11,14,19H,3,7,12-13H2,1-2H3.

What are the key properties of 4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione?

4-(3-tert-butylphenoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione;4-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione has a molecular weight of 1985.30 g/mol, XLogP of 23.85, 16 rotatable bonds, 0 hydrogen bond donors, and 20 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-(4-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;2-(4-methylidene-2-oxocyclohexyl)-4-(4-propan-2-ylphenoxy)isoindole-1,3-dione;2-(4-methylidene-2-oxocyclohexyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)isoindole-1,3-dione is sourced from PubChem (CID 158720729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).