4-[(1E)-2-{[(E)-2-hydroxybenzoyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenyl acetate

• ChemBase ID: 201342
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: C(=O)(c1c(O)cccc1)NC(=O)/C=C/c1cc(c(OC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1OC(=O)C
• InChI: InChI=1S/C19H17NO6/c1-12(21)26-16-9-7-13(11-17(16)25-2)8-10-18(23)20-19(24)14-5-3-4-6-15(14)22/h3-11,22H,1-2H3,(H,20,23,24)/b10-8+
• InChIKey: NISZLIJBKRGIAU-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-2-{[(E)-2-hydroxybenzoyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenyl acetate
• IUPAC Traditional name: 4-[(1E)-2-{[(E)-2-hydroxybenzoyl]carbamoyl}eth-1-en-1-yl]-2-methoxyphenyl acetate

Database IDs

• PubChem SID: 164257252
• PubChem CID: 1759644

CALCULATED PROPERTIES

• Acid pKa: 8.004604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.966556
• LogD (pH = 7.4): 2.8714705
• Log P: 2.9679508
• Molar Refractivity: 94.695 cm^3
• Polarizability: 35.777996 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds