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

C33H21ClN2O5 — CID 3345396

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

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 3345396) has the molecular formula C33H21ClN2O5 and a molecular weight of 560.99 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
• PubChem CID: 3345396
• Molecular Formula: C33H21ClN2O5
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.11
• IUPAC Name: [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
• SMILES: Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OC(C(=O)c3ccccc3)c3ccc(Cl)cc3)c1)C2=O
• InChI: InChI=1S/C33H21ClN2O5/c1-19-27-28(25-12-5-6-13-26(25)35-19)32(39)36(31(27)38)24-11-7-10-22(18-24)33(40)41-30(21-14-16-23(34)17-15-21)29(37)20-8-3-2-4-9-20/h2-18,30H,1H3
• InChIKey: MBHWVDBKQVLAQC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 3345396) is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

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

The canonical SMILES for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OC(C(=O)c3ccccc3)c3ccc(Cl)cc3)c1)C2=O.

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

The InChIKey is MBHWVDBKQVLAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClN2O5/c1-19-27-28(25-12-5-6-13-26(25)35-19)32(39)36(31(27)38)24-11-7-10-22(18-24)33(40)41-30(21-14-16-23(34)17-15-21)29(37)20-8-3-2-4-9-20/h2-18,30H,1H3.

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

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate has a molecular weight of 560.99 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 3345396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).