[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C36H30BrClN2O5 — CID 4112424

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4112424) has the molecular formula C36H30BrClN2O5 and a molecular weight of 686.00 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4112424
• Molecular Formula: C36H30BrClN2O5
• Molecular Weight: 686.00 g/mol
• Exact Mass: 684.10
• IUPAC Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3cccc(Cl)c3)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H30BrClN2O5/c1-4-21-15-24(37)17-28-29(36(44)45-20(3)33(41)23-8-6-9-25(38)16-23)18-30(39-32(21)28)22-11-13-26(14-12-22)40-34(42)27-10-5-7-19(2)31(27)35(40)43/h5-9,11-20,27,31H,4,10H2,1-3H3
• InChIKey: RPIWQXMQMLAWGT-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.00
LogP ≤ 5	8.01
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 [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4112424) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3cccc(Cl)c3)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12.

What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is RPIWQXMQMLAWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrClN2O5/c1-4-21-15-24(37)17-28-29(36(44)45-20(3)33(41)23-8-6-9-25(38)16-23)18-30(39-32(21)28)22-11-13-26(14-12-22)40-34(42)27-10-5-7-19(2)31(27)35(40)43/h5-9,11-20,27,31H,4,10H2,1-3H3.

What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 686.00 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4112424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).