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

• ChemBase ID: 196457
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)/C=C/c1ccccc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H18O6/c1-28-20-9-5-6-10-21(20)31-23-16-29-22-15-18(12-13-19(22)25(23)27)30-24(26)14-11-17-7-3-2-4-8-17/h2-16H,1H3/b14-11+
• InChIKey: JKLGXEIPGBSGGK-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252367
• PubChem CID: 1304864

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: 44.086063 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