3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C29H28N2O5 — CID 58979106

About 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58979106) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 58979106
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)cc1CNC(=O)c1ccccc1
• InChI: InChI=1S/C29H28N2O5/c1-20-25(31-29(36-20)23-10-6-3-7-11-23)16-17-35-26-14-12-21(13-15-27(32)33)18-24(26)19-30-28(34)22-8-4-2-5-9-22/h2-12,14,18H,13,15-17,19H2,1H3,(H,30,34)(H,32,33)
• InChIKey: ROHARBAWOLQZRH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58979106) is 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)cc1CNC(=O)c1ccccc1.

What is the InChIKey of 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is ROHARBAWOLQZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-20-25(31-29(36-20)23-10-6-3-7-11-23)16-17-35-26-14-12-21(13-15-27(32)33)18-24(26)19-30-28(34)22-8-4-2-5-9-22/h2-12,14,18H,13,15-17,19H2,1H3,(H,30,34)(H,32,33).

What are the key properties of 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58979106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).