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

C33H25BrCl2N2O5 — CID 4991585

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-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-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4991585) 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-(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-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4991585
• 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-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5Cl)c5cc(Br)ccc5n4)cc3)C(=O)C2C1
• InChI: InChI=1S/C33H25BrCl2N2O5/c1-17-2-9-22-25(12-17)32(41)38(31(22)40)21-7-3-18(4-8-21)29-15-26(24-13-19(34)5-11-28(24)37-29)33(42)43-16-30(39)23-10-6-20(35)14-27(23)36/h3-8,10-11,13-15,17,22,25H,2,9,12,16H2,1H3
• InChIKey: HVWCIINTAFISEB-UHFFFAOYSA-N
• XLogP: 7.94
• 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	7.94
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-(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-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4991585) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-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-bromo-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-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC1CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5Cl)c5cc(Br)ccc5n4)cc3)C(=O)C2C1.

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

The InChIKey is HVWCIINTAFISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrCl2N2O5/c1-17-2-9-22-25(12-17)32(41)38(31(22)40)21-7-3-18(4-8-21)29-15-26(24-13-19(34)5-11-28(24)37-29)33(42)43-16-30(39)23-10-6-20(35)14-27(23)36/h3-8,10-11,13-15,17,22,25H,2,9,12,16H2,1H3.

What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-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-bromo-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 680.38 g/mol, XLogP of 7.94, 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-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4991585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).