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

C35H28BrClN2O5 — CID 5244059

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5244059) has the molecular formula C35H28BrClN2O5 and a molecular weight of 671.98 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 5244059
• Molecular Formula: C35H28BrClN2O5
• Molecular Weight: 671.98 g/mol
• Exact Mass: 670.09
• IUPAC Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1cc(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/C35H28BrClN2O5/c1-18-6-4-9-26-30(18)34(42)39(33(26)41)25-12-10-21(11-13-25)29-17-28(27-16-23(36)14-19(2)31(27)38-29)35(43)44-20(3)32(40)22-7-5-8-24(37)15-22/h4-8,10-18,20,26,30H,9H2,1-3H3
• InChIKey: CTKJDRXMQNRKBD-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.98
LogP ≤ 5	7.76
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-methyl-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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 5244059) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-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-methyl-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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1cc(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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is CTKJDRXMQNRKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrClN2O5/c1-18-6-4-9-26-30(18)34(42)39(33(26)41)25-12-10-21(11-13-25)29-17-28(27-16-23(36)14-19(2)31(27)38-29)35(43)44-20(3)32(40)22-7-5-8-24(37)15-22/h4-8,10-18,20,26,30H,9H2,1-3H3.

What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 671.98 g/mol, XLogP of 7.76, 6 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-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).