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

C33H24BrClN2O5 — CID 5074829

About [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5074829) has the molecular formula C33H24BrClN2O5 and a molecular weight of 643.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 5074829
• Molecular Formula: C33H24BrClN2O5
• Molecular Weight: 643.92 g/mol
• Exact Mass: 642.06
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1C=CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5)c5cc(Br)ccc5n4)cc3)C(=O)C12
• InChI: InChI=1S/C33H24BrClN2O5/c1-18-3-2-4-24-30(18)32(40)37(31(24)39)23-12-7-19(8-13-23)28-16-26(25-15-21(34)9-14-27(25)36-28)33(41)42-17-29(38)20-5-10-22(35)11-6-20/h2-3,5-16,18,24,30H,4,17H2,1H3
• InChIKey: RSRGMXZAVCDYDH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.92
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 5074829) is [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC1C=CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5)c5cc(Br)ccc5n4)cc3)C(=O)C12.

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

The InChIKey is RSRGMXZAVCDYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrClN2O5/c1-18-3-2-4-24-30(18)32(40)37(31(24)39)23-12-7-19(8-13-23)28-16-26(25-15-21(34)9-14-27(25)36-28)33(41)42-17-29(38)20-5-10-22(35)11-6-20/h2-3,5-16,18,24,30H,4,17H2,1H3.

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

[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 643.92 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5074829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).