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

• ChemBase ID: 192019
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c1(/C(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)c2ccccc2)nc2c(o1)cccc2
• Canonical SMILES: COc1cc(/C=C(\C(=O)c2ccccc2)/c2nc3c(o2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C25H21NO5/c1-28-21-14-16(15-22(29-2)24(21)30-3)13-18(23(27)17-9-5-4-6-10-17)25-26-19-11-7-8-12-20(19)31-25/h4-15H,1-3H3/b18-13+
• InChIKey: DMMKWQUGVIDQLW-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247929
• PubChem CID: 5903552

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: 46.052395 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