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

• ChemBase ID: 192533
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1(/C(=C/c2ccc(cc2)OC)/C(=O)c2ccc(OC(C)C)cc2)nc2c(o1)cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)c1ccc(cc1)OC(C)C)/c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H23NO4/c1-17(2)30-21-14-10-19(11-15-21)25(28)22(16-18-8-12-20(29-3)13-9-18)26-27-23-6-4-5-7-24(23)31-26/h4-17H,1-3H3/b22-16+
• InChIKey: GJWSRBHOPOVHAO-CJLVFECKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248443
• PubChem CID: 7731147

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: 47.23351 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