2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C32H20N2O8 — CID 102007666

About 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 102007666) has the molecular formula C32H20N2O8 and a molecular weight of 560.52 g/mol. Its IUPAC name is 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 102007666
• Molecular Formula: C32H20N2O8
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.12
• IUPAC Name: 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: Cc1cc(-c2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c(C)c2)ccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
• InChI: InChI=1S/C32H20N2O8/c1-15-11-17(5-9-25(15)33-27(35)21-7-3-19(31(39)40)13-23(21)29(33)37)18-6-10-26(16(2)12-18)34-28(36)22-8-4-20(32(41)42)14-24(22)30(34)38/h3-14H,1-2H3,(H,39,40)(H,41,42)
• InChIKey: HBRCFXOVSMGIBT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 102007666) is 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1cc(-c2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c(C)c2)ccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O.

What is the InChIKey of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is HBRCFXOVSMGIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O8/c1-15-11-17(5-9-25(15)33-27(35)21-7-3-19(31(39)40)13-23(21)29(33)37)18-6-10-26(16(2)12-18)34-28(36)22-8-4-20(32(41)42)14-24(22)30(34)38/h3-14H,1-2H3,(H,39,40)(H,41,42).

What are the key properties of 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 560.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 102007666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).