[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C31H22ClNO6 — CID 3386653

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3386653) has the molecular formula C31H22ClNO6 and a molecular weight of 539.97 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 3386653
• Molecular Formula: C31H22ClNO6
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.11
• IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)c(Cl)c2)C3=O)c1
• InChI: InChI=1S/C31H22ClNO6/c1-18-8-9-19(2)24(14-18)27(34)17-38-31(37)20-10-12-23-25(15-20)30(36)33(29(23)35)21-11-13-28(26(32)16-21)39-22-6-4-3-5-7-22/h3-16H,17H2,1-2H3
• InChIKey: HKPIBWYMSWIVBP-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
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-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3386653) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)c(Cl)c2)C3=O)c1.

What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is HKPIBWYMSWIVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClNO6/c1-18-8-9-19(2)24(14-18)27(34)17-38-31(37)20-10-12-23-25(15-20)30(36)33(29(23)35)21-11-13-28(26(32)16-21)39-22-6-4-3-5-7-22/h3-16H,17H2,1-2H3.

What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 539.97 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3386653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).