5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione

C68H56N4O9 — CID 159370058

About 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione

5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione (PubChem CID 159370058) has the molecular formula C68H56N4O9 and a molecular weight of 1073.21 g/mol. Its IUPAC name is 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione
• PubChem CID: 159370058
• Molecular Formula: C68H56N4O9
• Molecular Weight: 1073.21 g/mol
• Exact Mass: 1072.40
• IUPAC Name: 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione
• SMILES: Cc1cc(N)ccc1-c1ccc(N2C(=O)c3ccc(C(C)(C)c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)cc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(C)c5ccc6c(c5)C(=O)OC6=O)cc4C3=O)cc2C)c(C)c1
• InChI: InChI=1S/C34H29N3O4.C34H27NO5/c1-18-14-22(35)8-12-24(18)25-13-9-23(15-19(25)2)37-32(40)27-11-7-21(17-29(27)33(37)41)34(3,4)20-6-10-26-28(16-20)31(39)36(5)30(26)38;1-18-6-10-24(19(2)14-18)25-13-9-23(15-20(25)3)35-30(36)26-11-7-21(16-28(26)31(35)37)34(4,5)22-8-12-27-29(17-22)33(39)40-32(27)38/h6-17H,35H2,1-5H3;6-17H,1-5H3
• InChIKey: LJPWLYVXSQADQR-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 181.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.21
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione (CID 159370058) is 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione is Cc1cc(N)ccc1-c1ccc(N2C(=O)c3ccc(C(C)(C)c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)cc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(C)c5ccc6c(c5)C(=O)OC6=O)cc4C3=O)cc2C)c(C)c1.

What is the InChIKey of 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione?

The InChIKey is LJPWLYVXSQADQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O4.C34H27NO5/c1-18-14-22(35)8-12-24(18)25-13-9-23(15-19(25)2)37-32(40)27-11-7-21(17-29(27)33(37)41)34(3,4)20-6-10-26-28(16-20)31(39)36(5)30(26)38;1-18-6-10-24(19(2)14-18)25-13-9-23(15-20(25)3)35-30(36)26-11-7-21(16-28(26)31(35)37)34(4,5)22-8-12-27-29(17-22)33(39)40-32(27)38/h6-17H,35H2,1-5H3;6-17H,1-5H3.

What are the key properties of 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione?

5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 1073.21 g/mol, XLogP of 12.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-(4-amino-2-methylphenyl)-3-methylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 159370058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).