[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C33H26BrN3O7 — CID 5049075

About [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5049075) has the molecular formula C33H26BrN3O7 and a molecular weight of 656.49 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5049075
• Molecular Formula: C33H26BrN3O7
• Molecular Weight: 656.49 g/mol
• Exact Mass: 655.10
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12
• InChI: InChI=1S/C33H26BrN3O7/c1-18-14-21(34)15-26-27(33(41)44-17-29(38)20-8-12-23(13-9-20)37(42)43)16-28(35-30(18)26)19-6-10-22(11-7-19)36-31(39)24-4-2-3-5-25(24)32(36)40/h6-16,24-25H,2-5,17H2,1H3
• InChIKey: XTXSKSHCPQCQQU-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5049075) is [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12.

What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is XTXSKSHCPQCQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN3O7/c1-18-14-21(34)15-26-27(33(41)44-17-29(38)20-8-12-23(13-9-20)37(42)43)16-28(35-30(18)26)19-6-10-22(11-7-19)36-31(39)24-4-2-3-5-25(24)32(36)40/h6-16,24-25H,2-5,17H2,1H3.

What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 656.49 g/mol, XLogP of 6.60, 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-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5049075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).