2-(2-phenylethoxy)-4-(prop-2-en-1-yl)phenol

• ChemBase ID: 110262
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: Oc1ccc(CC=C)cc1OCCc1ccccc1
• Canonical SMILES: C=CCc1ccc(c(c1)OCCc1ccccc1)O
• InChI: InChI=1S/C17H18O2/c1-2-6-15-9-10-16(18)17(13-15)19-12-11-14-7-4-3-5-8-14/h2-5,7-10,13,18H,1,6,11-12H2
• InChIKey: DMVYEJJSXWUKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethoxy)-4-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2-(2-phenylethoxy)-4-(prop-2-en-1-yl)phenol
• Synonyms: BENZYLEUGENOL

Database IDs

• CAS Number: 57371-42-3
• PubChem SID: 162095738
• PubChem CID: 25021294

CALCULATED PROPERTIES

• Acid pKa: 9.926341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.623698
• LogD (pH = 7.4): 4.622432
• Log P: 4.6237144
• Molar Refractivity: 78.157 cm^3
• Polarizability: 30.123049 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214308

MP Biomedicals Rare Chemical collection