(2Z)-2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)-1-[4-(propan-2-yloxy)phenyl]prop-2-en-1-one

• ChemBase ID: 191484
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: C(=C\c1c(OC)cccc1)(/c1nc2c(o1)cccc2)\C(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1/C=C(\C(=O)c1ccc(cc1)OC(C)C)/c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H23NO4/c1-17(2)30-20-14-12-18(13-15-20)25(28)21(16-19-8-4-6-10-23(19)29-3)26-27-22-9-5-7-11-24(22)31-26/h4-17H,1-3H3/b21-16+
• InChIKey: YZNQVWVHXPGDRZ-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)-1-[4-(propan-2-yloxy)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2Z)-2-(1,3-benzoxazol-2-yl)-1-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164247394
• PubChem CID: 7731148

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7406178
• LogD (pH = 7.4): 5.740618
• Log P: 5.740618
• Molar Refractivity: 119.5652 cm^3
• Polarizability: 47.235836 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds