(2E)-3-[3-(benzyloxy)phenyl]-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 249278
• Molecular Formular: C20H16O3S
• Molecular Mass: 336.40424
• Monoisotopic Mass: 336.08201537
• SMILES: C(=C\c1cc(OCc2ccccc2)ccc1)(/c1sccc1)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1cccc(c1)OCc1ccccc1)/c1cccs1
• InChI: InChI=1S/C20H16O3S/c21-20(22)18(19-10-5-11-24-19)13-16-8-4-9-17(12-16)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)/b18-13-
• InChIKey: UFJARPROIBLYDR-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(benzyloxy)phenyl]-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(benzyloxy)phenyl]-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-[3-(benzyloxy)phenyl]-2-thien-2-ylacrylic acid

Database IDs

• MDL Number: MFCD06655669
• PubChem SID: 164305188
• PubChem CID: 6532932

CALCULATED PROPERTIES

• Acid pKa: 3.0603638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.876598
• LogD (pH = 7.4): 1.8168846
• Log P: 5.2838573
• Molar Refractivity: 95.4777 cm^3
• Polarizability: 36.616676 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.92

Product Information

• Purity: 95%