N-{4-hydroxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl}acetamide

• ChemBase ID: 222905
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(C(=O)/C=C/c2c(OC)cccc2)c(ccc(NC(=O)C)c1)O
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1cc(ccc1O)NC(=O)C
• InChI: InChI=1S/C18H17NO4/c1-12(20)19-14-8-10-17(22)15(11-14)16(21)9-7-13-5-3-4-6-18(13)23-2/h3-11,22H,1-2H3,(H,19,20)/b9-7+
• InChIKey: YECSMTBOWXTLFJ-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-hydroxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-hydroxy-3-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl}acetamide

Database IDs

• PubChem SID: 164278815
• PubChem CID: 39735028

CALCULATED PROPERTIES

• Acid pKa: 8.14904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3158329
• LogD (pH = 7.4): 3.24613
• Log P: 3.3167992
• Molar Refractivity: 90.1841 cm^3
• Polarizability: 33.333557 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds