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

• ChemBase ID: 304890
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: c1c(ccc(c1)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)O)NCCCNCCCCNC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+
• InChIKey: QYBCBMVQSCJMSA-VOMDNODZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
• Synonyms: N1,N10-Bis(p-coumaroyl)spermidine

Database IDs

• CAS Number: 114916-05-1

CALCULATED PROPERTIES

• Acid pKa: 9.082951
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.6151062
• LogD (pH = 7.4): 0.13619077
• Log P: 1.3636354
• Molar Refractivity: 128.6502 cm^3
• Polarizability: 48.674538 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder