4-[(4-methoxyphenyl)methyl]-4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 173124
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1cc(ccc1CC1(N=C(OC1=O)c1ccccc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CC1(C)N=C(OC1=O)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-18(12-13-8-10-15(21-2)11-9-13)17(20)22-16(19-18)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: OVPKTKFTTJKXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]-4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 4-[(4-methoxyphenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
• Synonyms: 4-[(4-Methoxyphenyl)methyl]-4-methyl-2-phenyl-5(4H)-oxazolone

Database IDs

• CAS Number: 172168-03-5
• PubChem SID: 164229034
• PubChem CID: 15200011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.979506
• LogD (pH = 7.4): 3.9795067
• Log P: 3.979507
• Molar Refractivity: 83.4366 cm^3
• Polarizability: 32.388443 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid