methyl 4-(5-phenyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 182912
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(ncc(o1)c1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ncc(o1)c1ccccc1
• InChI: InChI=1S/C17H13NO3/c1-20-17(19)14-9-7-13(8-10-14)16-18-11-15(21-16)12-5-3-2-4-6-12/h2-11H,1H3
• InChIKey: INSKMAHUIVVJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-phenyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-phenyl-1,3-oxazol-2-yl)benzoate

Database IDs

• PubChem SID: 164238822
• PubChem CID: 928143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5106063
• LogD (pH = 7.4): 3.5106108
• Log P: 3.5106108
• Molar Refractivity: 88.908 cm^3
• Polarizability: 31.981152 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds