[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

C35H25Br2Cl3N2O5 — CID 4060237

About [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4060237) has the molecular formula C35H25Br2Cl3N2O5 and a molecular weight of 819.76 g/mol. Its IUPAC name is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4060237
• Molecular Formula: C35H25Br2Cl3N2O5
• Molecular Weight: 819.76 g/mol
• Exact Mass: 815.92
• IUPAC Name: [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(OC(CCCl)C(=O)c1ccc(Cl)cc1)c1cc(-c2ccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)cc2)nc2ccc(Cl)cc12
• InChI: InChI=1S/C35H25Br2Cl3N2O5/c36-30-23-14-24(31(30)37)29-28(23)33(44)42(34(29)45)20-8-3-16(4-9-20)26-15-22(21-13-19(40)7-10-25(21)41-26)35(46)47-27(11-12-38)32(43)17-1-5-18(39)6-2-17/h1-10,13,15,23-24,27-31H,11-12,14H2
• InChIKey: FYOCVYCUVRIWLV-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.76
LogP ≤ 5	8.53
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 [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (CID 4060237) is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is O=C(OC(CCCl)C(=O)c1ccc(Cl)cc1)c1cc(-c2ccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)cc2)nc2ccc(Cl)cc12.

What is the InChIKey of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is FYOCVYCUVRIWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25Br2Cl3N2O5/c36-30-23-14-24(31(30)37)29-28(23)33(44)42(34(29)45)20-8-3-16(4-9-20)26-15-22(21-13-19(40)7-10-25(21)41-26)35(46)47-27(11-12-38)32(43)17-1-5-18(39)6-2-17/h1-10,13,15,23-24,27-31H,11-12,14H2.

What are the key properties of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 819.76 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 6-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4060237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).