[2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate

C35H28N2O6 — CID 124580240

About [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580240) has the molecular formula C35H28N2O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124580240
• Molecular Formula: C35H28N2O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C35H28N2O6/c38-33(36-26-13-17-29(18-14-26)42-28-9-2-1-3-10-28)23-41-35(40)25-21-34(39)37(22-25)27-15-19-30(20-16-27)43-32-12-6-8-24-7-4-5-11-31(24)32/h1-20,25H,21-23H2,(H,36,38)/t25-/m1/s1
• InChIKey: YKYSHCQCFNAXBJ-RUZDIDTESA-N
• XLogP: 6.96
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124580240) is [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3cccc4ccccc34)cc2)C1)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is YKYSHCQCFNAXBJ-RUZDIDTESA-N. The full InChI is InChI=1S/C35H28N2O6/c38-33(36-26-13-17-29(18-14-26)42-28-9-2-1-3-10-28)23-41-35(40)25-21-34(39)37(22-25)27-15-19-30(20-16-27)43-32-12-6-8-24-7-4-5-11-31(24)32/h1-20,25H,21-23H2,(H,36,38)/t25-/m1/s1.

What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

[2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).