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

C34H24BrCl2N3O7 — CID 4116605

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-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-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4116605) has the molecular formula C34H24BrCl2N3O7 and a molecular weight of 737.39 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-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-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4116605
• Molecular Formula: C34H24BrCl2N3O7
• Molecular Weight: 737.39 g/mol
• Exact Mass: 735.02
• IUPAC Name: [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H24BrCl2N3O7/c1-16-4-3-5-21-29(16)33(43)39(32(21)42)20-9-6-18(7-10-20)26-14-23(22-13-24(35)30(37)17(2)31(22)38-26)34(44)47-15-28(41)19-8-11-25(36)27(12-19)40(45)46/h3-4,6-14,16,21,29H,5,15H2,1-2H3
• InChIKey: JPFUQUZGYCPYEO-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.39
LogP ≤ 5	7.93
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-7-chloro-8-methyl-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-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4116605) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-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 [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-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-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12.

What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is JPFUQUZGYCPYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrCl2N3O7/c1-16-4-3-5-21-29(16)33(43)39(32(21)42)20-9-6-18(7-10-20)26-14-23(22-13-24(35)30(37)17(2)31(22)38-26)34(44)47-15-28(41)19-8-11-25(36)27(12-19)40(45)46/h3-4,6-14,16,21,29H,5,15H2,1-2H3.

What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-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-7-chloro-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 737.39 g/mol, XLogP of 7.93, 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-7-chloro-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 4116605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).