[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate

C33H21N3O7 — CID 3322640

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3322640) has the molecular formula C33H21N3O7 and a molecular weight of 571.55 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3322640
• Molecular Formula: C33H21N3O7
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.14
• IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc3ccccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C33H21N3O7/c1-19-10-11-21(16-29(19)36(41)42)30(37)18-43-33(40)26-17-28(34-27-9-5-4-6-23(26)27)20-12-14-22(15-13-20)35-31(38)24-7-2-3-8-25(24)32(35)39/h2-17H,18H2,1H3
• InChIKey: RLWCHONMAULEKH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	5.96
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-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3322640) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc3ccccc23)cc1[N+](=O)[O-].

What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is RLWCHONMAULEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O7/c1-19-10-11-21(16-29(19)36(41)42)30(37)18-43-33(40)26-17-28(34-27-9-5-4-6-23(26)27)20-12-14-22(15-13-20)35-31(38)24-7-2-3-8-25(24)32(35)39/h2-17H,18H2,1H3.

What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 571.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3322640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).