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

• ChemBase ID: 191586
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: C(=C\c1c(ccc(c1)OC)OC)(/c1nc2c(o1)cccc2)\C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C(=C\c1cc(OC)ccc1OC)/c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H21NO5/c1-28-18-10-8-16(9-11-18)24(27)20(25-26-21-6-4-5-7-23(21)31-25)15-17-14-19(29-2)12-13-22(17)30-3/h4-15H,1-3H3/b20-15+
• InChIKey: FTZMOZCDVJZZSN-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247496
• PubChem CID: 5864271

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8095636
• LogD (pH = 7.4): 4.8095636
• Log P: 4.8095636
• Molar Refractivity: 116.861 cm^3
• Polarizability: 46.049397 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds