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

C33H23BrClN3O7 — CID 5161790

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

[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5161790) has the molecular formula C33H23BrClN3O7 and a molecular weight of 688.92 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5161790
• Molecular Formula: C33H23BrClN3O7
• Molecular Weight: 688.92 g/mol
• Exact Mass: 687.04
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc12
• InChI: InChI=1S/C33H23BrClN3O7/c1-17-29(35)26(34)14-24-25(33(42)45-16-28(39)19-8-12-21(13-9-19)38(43)44)15-27(36-30(17)24)18-6-10-20(11-7-18)37-31(40)22-4-2-3-5-23(22)32(37)41/h2-3,6-15,22-23H,4-5,16H2,1H3
• InChIKey: QKBLUFKFUZBCML-UHFFFAOYSA-N
• XLogP: 7.03
• 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	7.03
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-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5161790) is [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc12.

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

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

What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 688.92 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5161790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).