[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C33H23BrClN3O7 — CID 3470948

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3470948) has the molecular formula C33H23BrClN3O7 and a molecular weight of 688.92 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3470948
• Molecular Formula: C33H23BrClN3O7
• Molecular Weight: 688.92 g/mol
• Exact Mass: 687.04
• IUPAC Name: [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1C=CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)c([N+](=O)[O-])c5)c5cc(Br)ccc5n4)cc3)C(=O)C12
• InChI: InChI=1S/C33H23BrClN3O7/c1-17-3-2-4-22-30(17)32(41)37(31(22)40)21-9-5-18(6-10-21)27-15-24(23-14-20(34)8-12-26(23)36-27)33(42)45-16-29(39)19-7-11-25(35)28(13-19)38(43)44/h2-3,5-15,17,22,30H,4,16H2,1H3
• InChIKey: ZBOVFXXPAICEIY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.92
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3470948) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC1C=CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)c([N+](=O)[O-])c5)c5cc(Br)ccc5n4)cc3)C(=O)C12.

What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is ZBOVFXXPAICEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrClN3O7/c1-17-3-2-4-22-30(17)32(41)37(31(22)40)21-9-5-18(6-10-21)27-15-24(23-14-20(34)8-12-26(23)36-27)33(42)45-16-29(39)19-7-11-25(35)28(13-19)38(43)44/h2-3,5-15,17,22,30H,4,16H2,1H3.

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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 688.92 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3470948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).