(3E)-4-(4-methoxyphenyl)-1-(morpholin-4-yl)but-3-en-2-ol

• ChemBase ID: 128395
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: OC(/C=C/c1ccc(OC)cc1)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(CN1CCOCC1)O
• InChI: InChI=1S/C15H21NO3/c1-18-15-6-3-13(4-7-15)2-5-14(17)12-16-8-10-19-11-9-16/h2-7,14,17H,8-12H2,1H3/b5-2+
• InChIKey: JIQSYJYZZDCLEF-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-methoxyphenyl)-1-(morpholin-4-yl)but-3-en-2-ol
• IUPAC Traditional name: metostilenol
• Synonyms: Metostilenol

Database IDs

• CAS Number: 103980-45-6
• PubChem SID: 162222702
• PubChem CID: 6446648
• Chemspider ID: 4950173
• Unique Ingredient Identifier: 737T1YVX89
• Wikipedia Title: Metostilenol

CALCULATED PROPERTIES

• Molar Refractivity: 76.4195 cm^3
• Polarizability: 29.516575 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.506872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10519288
• LogD (pH = 7.4): 1.3354006
• Log P: 1.5180516