[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C33H25BrCl2N2O5 — CID 5058087

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5058087) has the molecular formula C33H25BrCl2N2O5 and a molecular weight of 680.38 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5058087
• Molecular Formula: C33H25BrCl2N2O5
• Molecular Weight: 680.38 g/mol
• Exact Mass: 678.03
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12
• InChI: InChI=1S/C33H25BrCl2N2O5/c1-17-12-19(34)13-25-26(33(42)43-16-29(39)24-11-8-20(35)14-27(24)36)15-28(37-30(17)25)18-6-9-21(10-7-18)38-31(40)22-4-2-3-5-23(22)32(38)41/h6-15,22-23H,2-5,16H2,1H3
• InChIKey: CVZNHVBIEKKJSR-UHFFFAOYSA-N
• XLogP: 8.00
• 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	680.38
LogP ≤ 5	8.00
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-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5058087) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is CVZNHVBIEKKJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrCl2N2O5/c1-17-12-19(34)13-25-26(33(42)43-16-29(39)24-11-8-20(35)14-27(24)36)15-28(37-30(17)25)18-6-9-21(10-7-18)38-31(40)22-4-2-3-5-23(22)32(38)41/h6-15,22-23H,2-5,16H2,1H3.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 680.38 g/mol, XLogP of 8.00, 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-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5058087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).