(2Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 192470
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: C(=C\c1c(cc(c(c1)OC)OC)OC)(/c1nc2c(o1)cccc2)\C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C(=C\c1cc(OC)c(cc1OC)OC)/c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H23NO6/c1-29-18-11-9-16(10-12-18)25(28)19(26-27-20-7-5-6-8-21(20)33-26)13-17-14-23(31-3)24(32-4)15-22(17)30-2/h5-15H,1-4H3/b19-13+
• InChIKey: TYQQTMYXCXESNK-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164248380
• PubChem CID: 16397852

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.651892
• LogD (pH = 7.4): 4.6518927
• Log P: 4.6518927
• Molar Refractivity: 123.3242 cm^3
• Polarizability: 48.563175 Å^3
• Polar Surface Area: 80.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds