[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C34H25Br3Cl2N2O5 — CID 5108463

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5108463) has the molecular formula C34H25Br3Cl2N2O5 and a molecular weight of 852.20 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5108463
• Molecular Formula: C34H25Br3Cl2N2O5
• Molecular Weight: 852.20 g/mol
• Exact Mass: 847.87
• IUPAC Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OC(C)C(=O)c3cccc(Cl)c3)cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc12
• InChI: InChI=1S/C34H25Br3Cl2N2O5/c1-15-29(39)27(37)11-21-24(34(45)46-16(2)31(42)18-4-3-5-19(38)10-18)14-28(40-30(15)21)17-6-8-20(9-7-17)41-32(43)22-12-25(35)26(36)13-23(22)33(41)44/h3-11,14,16,22-23,25-26H,12-13H2,1-2H3
• InChIKey: VCIPUDCJYVILGK-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.20
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5108463) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

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

The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OC(C)C(=O)c3cccc(Cl)c3)cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc12.

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

The InChIKey is VCIPUDCJYVILGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Br3Cl2N2O5/c1-15-29(39)27(37)11-21-24(34(45)46-16(2)31(42)18-4-3-5-19(38)10-18)14-28(40-30(15)21)17-6-8-20(9-7-17)41-32(43)22-12-25(35)26(36)13-23(22)33(41)44/h3-11,14,16,22-23,25-26H,12-13H2,1-2H3.

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

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 852.20 g/mol, XLogP of 9.13, 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-7-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5108463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).