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

C33H24Br2ClN3O7 — CID 4695032

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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 4695032) has the molecular formula C33H24Br2ClN3O7 and a molecular weight of 769.83 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 4695032
• Molecular Formula: C33H24Br2ClN3O7
• Molecular Weight: 769.83 g/mol
• Exact Mass: 766.97
• IUPAC Name: [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1
• InChI: InChI=1S/C33H24Br2ClN3O7/c1-16-2-9-27-20(10-16)23(33(43)46-15-30(40)18-5-8-26(36)29(11-18)39(44)45)14-28(37-27)17-3-6-19(7-4-17)38-31(41)21-12-24(34)25(35)13-22(21)32(38)42/h2-11,14,21-22,24-25H,12-13,15H2,1H3
• InChIKey: IJMFFZUPOXGJLD-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.83
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 4695032) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1.

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

The InChIKey is IJMFFZUPOXGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2ClN3O7/c1-16-2-9-27-20(10-16)23(33(43)46-15-30(40)18-5-8-26(36)29(11-18)39(44)45)14-28(37-27)17-3-6-19(7-4-17)38-31(41)21-12-24(34)25(35)13-22(21)32(38)42/h2-11,14,21-22,24-25H,12-13,15H2,1H3.

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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 769.83 g/mol, XLogP of 7.24, 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] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 4695032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).