[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C34H28Cl2N2O5 — CID 4172615

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4172615) has the molecular formula C34H28Cl2N2O5 and a molecular weight of 615.51 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4172615
• Molecular Formula: C34H28Cl2N2O5
• Molecular Weight: 615.51 g/mol
• Exact Mass: 614.14
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2c1
• InChI: InChI=1S/C34H28Cl2N2O5/c1-18-3-10-23-26(14-18)33(41)38(32(23)40)22-8-5-20(6-9-22)30-16-27(25-13-19(2)4-12-29(25)37-30)34(42)43-17-31(39)24-11-7-21(35)15-28(24)36/h4-9,11-13,15-16,18,23,26H,3,10,14,17H2,1-2H3
• InChIKey: VGEYEZLBOFPFQK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	7.48
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-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4172615) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2c1.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is VGEYEZLBOFPFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N2O5/c1-18-3-10-23-26(14-18)33(41)38(32(23)40)22-8-5-20(6-9-22)30-16-27(25-13-19(2)4-12-29(25)37-30)34(42)43-17-31(39)24-11-7-21(35)15-28(24)36/h4-9,11-13,15-16,18,23,26H,3,10,14,17H2,1-2H3.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 615.51 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4172615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).