(2E)-3-(3,4-dihydroxyphenyl)-N-[(E)-2-hydroxybenzoyl]prop-2-enamide

• ChemBase ID: 119599
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: C(=O)(c1c(O)cccc1)NC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(NC(=O)c1ccccc1O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+
• InChIKey: FONHTANVJZLRTJ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dihydroxyphenyl)-N-[(E)-2-hydroxybenzoyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dihydroxyphenyl)-N-[(E)-2-hydroxybenzoyl]prop-2-enamide
• Synonyms: (E)-N-(3-(3,4-dihydroxyphenyl)acryloyl)-2-hydroxybenzamide

Database IDs

• PubChem SID: 162107689
• PubChem CID: 904749

CALCULATED PROPERTIES

• Acid pKa: 7.978952
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.9097536
• LogD (pH = 7.4): 2.8083034
• Log P: 2.9112303
• Molar Refractivity: 81.0612 cm^3
• Polarizability: 30.033356 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds