3-(3,4-dimethoxyphenyl)-7-ethoxy-4H-chromen-4-one

• ChemBase ID: 198752
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18O5/c1-4-23-13-6-7-14-17(10-13)24-11-15(19(14)20)12-5-8-16(21-2)18(9-12)22-3/h5-11H,4H2,1-3H3
• InChIKey: NOSLQZYQTUFAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-ethoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-ethoxychromen-4-one

Database IDs

• PubChem SID: 164254662
• PubChem CID: 907847

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2213626
• LogD (pH = 7.4): 3.2213626
• Log P: 3.2213626
• Molar Refractivity: 89.8784 cm^3
• Polarizability: 34.66551 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