3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid

C36H35N3O5 — CID 67534295

About 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid

3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 67534295) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 67534295
• Molecular Formula: C36H35N3O5
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.26
• IUPAC Name: 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C(CC(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C36H35N3O5/c1-25-33(39(24-43-2)36(37-25)28-13-7-4-8-14-28)21-22-44-29-19-17-26(18-20-29)32(23-34(40)41)38-31-16-10-9-15-30(31)35(42)27-11-5-3-6-12-27/h3-20,32,38H,21-24H2,1-2H3,(H,40,41)
• InChIKey: NXWMIXAOPOKZJT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid (CID 67534295) is 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid is COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C(CC(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1.

What is the InChIKey of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is NXWMIXAOPOKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5/c1-25-33(39(24-43-2)36(37-25)28-13-7-4-8-14-28)21-22-44-29-19-17-26(18-20-29)32(23-34(40)41)38-31-16-10-9-15-30(31)35(42)27-11-5-3-6-12-27/h3-20,32,38H,21-24H2,1-2H3,(H,40,41).

What are the key properties of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?

3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 589.69 g/mol, XLogP of 6.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 67534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).