[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

C34H25NO8 — CID 126186063

About [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126186063) has the molecular formula C34H25NO8 and a molecular weight of 575.57 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 126186063
• Molecular Formula: C34H25NO8
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.16
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)OCC(=O)c2ccc(C)cc2)C3=O)cc1
• InChI: InChI=1S/C34H25NO8/c1-20-7-11-22(12-8-20)29(36)18-42-33(40)24-15-16-25-27(17-24)32(39)35(31(25)38)28-6-4-3-5-26(28)34(41)43-19-30(37)23-13-9-21(2)10-14-23/h3-17H,18-19H2,1-2H3
• InChIKey: VDKARVGCXAPAIA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 124.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 126186063) is [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)OCC(=O)c2ccc(C)cc2)C3=O)cc1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is VDKARVGCXAPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO8/c1-20-7-11-22(12-8-20)29(36)18-42-33(40)24-15-16-25-27(17-24)32(39)35(31(25)38)28-6-4-3-5-26(28)34(41)43-19-30(37)23-13-9-21(2)10-14-23/h3-17H,18-19H2,1-2H3.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 575.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126186063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).