[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

C33H21N3O7 — CID 4656565

About [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 4656565) has the molecular formula C33H21N3O7 and a molecular weight of 571.55 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
• PubChem CID: 4656565
• Molecular Formula: C33H21N3O7
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.14
• IUPAC Name: [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
• SMILES: Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OC(C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc1)C2=O
• InChI: InChI=1S/C33H21N3O7/c1-19-27-28(25-9-5-6-10-26(25)34-19)32(39)35(31(27)38)23-15-13-22(14-16-23)33(40)43-30(29(37)20-7-3-2-4-8-20)21-11-17-24(18-12-21)36(41)42/h2-18,30H,1H3
• InChIKey: KQJUGYUJPUOGPA-UHFFFAOYSA-N
• XLogP: 6.03
• 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	6.03
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 [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

The IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 4656565) is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

What is the SMILES notation for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

The canonical SMILES for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OC(C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc1)C2=O.

What is the InChIKey of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

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

What are the key properties of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate has a molecular weight of 571.55 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 4656565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).