3-(2-ethoxyphenoxy)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 200905
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C18H16O5/c1-3-21-14-6-4-5-7-15(14)23-17-11-22-16-10-12(20-2)8-9-13(16)18(17)19/h4-11H,3H2,1-2H3
• InChIKey: KKYRVIUNXHOMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenoxy)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-ethoxyphenoxy)-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164256815
• PubChem CID: 889459

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2679741
• LogD (pH = 7.4): 3.2679741
• Log P: 3.2679741
• Molar Refractivity: 85.1904 cm^3
• Polarizability: 32.75946 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds