4-[(E)-2-{3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-phenyl-1H-pyrazol-5-yl}ethenyl]-2-methoxyphenol

• ChemBase ID: 63676
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: C(=C\c1nn(c2ccccc2)c(/C=C/c2ccc(c(c2)OC)O)c1)/c1ccc(c(c1)OC)O
• Canonical SMILES: COc1cc(/C=C/c2cc(n(n2)c2ccccc2)/C=C/c2ccc(c(c2)OC)O)ccc1O
• InChI: InChI=1S/C27H24N2O4/c1-32-26-16-19(10-14-24(26)30)8-12-21-18-23(29(28-21)22-6-4-3-5-7-22)13-9-20-11-15-25(31)27(17-20)33-2/h3-18,30-31H,1-2H3/b12-8+,13-9+
• InChIKey: QUOCIDQIFWYHLB-QHKWOANTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-{3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-phenyl-1H-pyrazol-5-yl}ethenyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(E)-2-{5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-phenylpyrazol-3-yl}ethenyl]-2-methoxyphenol
• Synonyms: 4,4'-(1E,1'E)-2,2'-(1-Phenyl-1H-pyrazole-3,5-diyl)-bis(ethene-2,1-diyl)bis(2-methoxyphenol)

Database IDs

• CAS Number: 828911-76-8
• MDL Number: MFCD17019190
• PubChem SID: 162029415
• PubChem CID: 59608647

CALCULATED PROPERTIES

• Acid pKa: 9.636128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.9698224
• LogD (pH = 7.4): 5.967433
• Log P: 5.9699354
• Molar Refractivity: 131.6479 cm^3
• Polarizability: 50.03424 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%