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

C34H31N3O5 — CID 59759488

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

3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 59759488) has the molecular formula C34H31N3O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 59759488
• Molecular Formula: C34H31N3O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.23
• IUPAC Name: 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NNc2ccccc2)c1
• InChI: InChI=1S/C34H31N3O5/c1-23-31(35-34(42-23)27-12-8-11-26(21-27)24-9-4-2-5-10-24)19-20-41-29-17-15-25(16-18-32(38)39)30(22-29)33(40)37-36-28-13-6-3-7-14-28/h2-15,17,21-22,36H,16,18-20H2,1H3,(H,37,40)(H,38,39)
• InChIKey: OFFKKLXXADWZKK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 59759488) is 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CCC(=O)O)c(C(=O)NNc2ccccc2)c1.

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

The InChIKey is OFFKKLXXADWZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5/c1-23-31(35-34(42-23)27-12-8-11-26(21-27)24-9-4-2-5-10-24)19-20-41-29-17-15-25(16-18-32(38)39)30(22-29)33(40)37-36-28-13-6-3-7-14-28/h2-15,17,21-22,36H,16,18-20H2,1H3,(H,37,40)(H,38,39).

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

3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 561.64 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59759488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).