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

• ChemBase ID: 198323
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)/C=C/c1ccccc1)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H18O6/c1-28-18-8-5-9-19(14-18)30-23-16-29-22-15-20(11-12-21(22)25(23)27)31-24(26)13-10-17-6-3-2-4-7-17/h2-16H,1H3/b13-10+
• InChIKey: NKQXOGISFNMMME-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254233
• PubChem CID: 1522950

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2688637
• LogD (pH = 7.4): 5.2688637
• Log P: 5.2688637
• Molar Refractivity: 115.5272 cm^3
• Polarizability: 44.084454 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds