(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide

• ChemBase ID: 305132
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1c(ccc(c1)/C=C/C(=O)NCCCCNC(=O)/C=C/c1cc(c(cc1)O)O)O
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)O)NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C22H24N2O5/c25-18-8-3-16(4-9-18)6-11-21(28)23-13-1-2-14-24-22(29)12-7-17-5-10-19(26)20(27)15-17/h3-12,15,25-27H,1-2,13-14H2,(H,23,28)(H,24,29)/b11-6+,12-7+
• InChIKey: NDUQQMKMMARZRU-GNXRPPCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide
• Synonyms: NNP; N-p-Coumaroyl-N'-caffeoylputrescine

Database IDs

• CAS Number: 1138156-77-0

CALCULATED PROPERTIES

• Acid pKa: 9.007999
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.6006057
• LogD (pH = 7.4): 2.5901673
• Log P: 2.600741
• Molar Refractivity: 113.0413 cm^3
• Polarizability: 42.23559 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder