3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 196188
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)/C=C/c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H20O5/c1-17-25(19-9-11-20(29-2)12-10-19)26(28)22-14-13-21(16-23(22)30-17)31-24(27)15-8-18-6-4-3-5-7-18/h3-16H,1-2H3/b15-8+
• InChIKey: HMOXKNASHCLLCB-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164252098
• PubChem CID: 1522944

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.581996
• LogD (pH = 7.4): 5.581996
• Log P: 5.581996
• Molar Refractivity: 119.5711 cm^3
• Polarizability: 45.318855 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds