3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

C36H36N2O6 — CID 68867353

About 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 68867353) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
• PubChem CID: 68867353
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
• SMILES: CN1C(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)CC1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C36H36N2O6/c1-36(34(40)41,44-32-11-7-4-8-12-32)23-26-15-19-31(20-16-26)43-22-21-30-25-38(35(42)37(30)2)24-27-13-17-29(18-14-27)33(39)28-9-5-3-6-10-28/h3-20,30H,21-25H2,1-2H3,(H,40,41)
• InChIKey: NPEVBVAZRAFQLQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?

The IUPAC name of 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 68867353) is 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CN1C(=O)N(Cc2ccc(C(=O)c3ccccc3)cc2)CC1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?

The InChIKey is NPEVBVAZRAFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-36(34(40)41,44-32-11-7-4-8-12-32)23-26-15-19-31(20-16-26)43-22-21-30-25-38(35(42)37(30)2)24-27-13-17-29(18-14-27)33(39)28-9-5-3-6-10-28/h3-20,30H,21-25H2,1-2H3,(H,40,41).

What are the key properties of 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?

3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 592.69 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-[(4-benzoylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 68867353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).