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

• ChemBase ID: 191880
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c1(/C(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)c2ccc(OC(C)C)cc2)nc2c(o1)cccc2
• Canonical SMILES: COc1cc(/C=C(\C(=O)c2ccc(cc2)OC(C)C)/c2nc3c(o2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C28H27NO6/c1-17(2)34-20-12-10-19(11-13-20)26(30)21(28-29-22-8-6-7-9-23(22)35-28)14-18-15-24(31-3)27(33-5)25(16-18)32-4/h6-17H,1-5H3/b21-14+
• InChIKey: NVPSBLXTKWAVBZ-KGENOOAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247790
• PubChem CID: 16397749

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.4252753
• LogD (pH = 7.4): 5.4252753
• Log P: 5.4252753
• Molar Refractivity: 132.4916 cm^3
• Polarizability: 52.24855 Å^3
• Polar Surface Area: 80.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds