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

C33H21Br2Cl3N2O5 — CID 3339395

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 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 3339395) has the molecular formula C33H21Br2Cl3N2O5 and a molecular weight of 791.71 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 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: [2-(2,4-dichlorophenyl)-2-oxoethyl] 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: 3339395
• Molecular Formula: C33H21Br2Cl3N2O5
• Molecular Weight: 791.71 g/mol
• Exact Mass: 787.89
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 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(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)cc2)nc2ccc(Cl)cc12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H21Br2Cl3N2O5/c34-29-21-11-22(30(29)35)28-27(21)31(42)40(32(28)43)17-5-1-14(2-6-17)25-12-20(19-9-15(36)4-8-24(19)39-25)33(44)45-13-26(41)18-7-3-16(37)10-23(18)38/h1-10,12,21-22,27-30H,11,13H2
• InChIKey: PACIKTXRSTZWDK-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.71
LogP ≤ 5	8.18
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 [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 3339395) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 [2-(2,4-dichlorophenyl)-2-oxoethyl] 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(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)cc2)nc2ccc(Cl)cc12)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 PACIKTXRSTZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Br2Cl3N2O5/c34-29-21-11-22(30(29)35)28-27(21)31(42)40(32(28)43)17-5-1-14(2-6-17)25-12-20(19-9-15(36)4-8-24(19)39-25)33(44)45-13-26(41)18-7-3-16(37)10-23(18)38/h1-10,12,21-22,27-30H,11,13H2.

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 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 791.71 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 3339395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).