7-ethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 200855
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H16O4/c1-3-21-14-8-9-15-17(10-14)22-11-16(18(15)19)12-4-6-13(20-2)7-5-12/h4-11H,3H2,1-2H3
• InChIKey: ZGAJVDCZTCJXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-ethoxy-3-(4-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164256765
• PubChem CID: 908650

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3790338
• LogD (pH = 7.4): 3.3790338
• Log P: 3.3790338
• Molar Refractivity: 83.4152 cm^3
• Polarizability: 32.14064 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds