(2E)-2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 198059
• Molecular Formular: C27H25NO7
• Molecular Mass: 475.4899
• Monoisotopic Mass: 475.16310215
• SMILES: C(=C\c1c(ccc(c1)OC)OC)(\c1nc2c(o1)cccc2)/C(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)/C=C(/C(=O)c1cc(OC)c(c(c1)OC)OC)\c1nc2c(o1)cccc2)OC
• InChI: InChI=1S/C27H25NO7/c1-30-18-10-11-21(31-2)16(12-18)13-19(27-28-20-8-6-7-9-22(20)35-27)25(29)17-14-23(32-3)26(34-5)24(15-17)33-4/h6-15H,1-5H3/b19-13-
• InChIKey: JBWLEPSMIFEDGJ-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253969
• PubChem CID: 5907274

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4942207
• LogD (pH = 7.4): 4.494221
• Log P: 4.494221
• Molar Refractivity: 129.7874 cm^3
• Polarizability: 51.084976 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds