4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol

• ChemBase ID: 184060
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(c(no1)C)c1ccc(cc1)OC)c1c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)noc1c1cc(CC)c(cc1O)OC
• InChI: InChI=1S/C20H21NO4/c1-5-13-10-16(17(22)11-18(13)24-4)20-19(12(2)21-25-20)14-6-8-15(23-3)9-7-14/h6-11,22H,5H2,1-4H3
• InChIKey: FDWOVBYFCVMMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol
• IUPAC Traditional name: 4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol

Database IDs

• PubChem SID: 164239970
• PubChem CID: 16395873

CALCULATED PROPERTIES

• Acid pKa: 8.564451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.022313
• LogD (pH = 7.4): 3.9941404
• Log P: 4.0226955
• Molar Refractivity: 96.7909 cm^3
• Polarizability: 39.24795 Å^3
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds