N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)prop-2-enamide

• ChemBase ID: 267609
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=O)(/C=C/c1cc(OC)ccc1)Nc1cc(CO)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)Nc1cccc(c1)CO
• InChI: InChI=1S/C17H17NO3/c1-21-16-7-3-4-13(11-16)8-9-17(20)18-15-6-2-5-14(10-15)12-19/h2-11,19H,12H2,1H3,(H,18,20)
• InChIKey: CIWYMDXAVBXOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)prop-2-enamide
• Synonyms: N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD16547594
• PubChem SID: 164323519
• PubChem CID: 47003057

CALCULATED PROPERTIES

• Acid pKa: 14.33156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6453671
• LogD (pH = 7.4): 2.6453671
• Log P: 2.6453671
• Molar Refractivity: 84.6163 cm^3
• Polarizability: 31.44624 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%