2-ethyl-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 191294
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1CC)cc(cc2)O)c1c(OC)cccc1
• Canonical SMILES: CCc1oc2cc(O)ccc2c(=O)c1c1ccccc1OC
• InChI: InChI=1S/C18H16O4/c1-3-14-17(12-6-4-5-7-15(12)21-2)18(20)13-9-8-11(19)10-16(13)22-14/h4-10,19H,3H2,1-2H3
• InChIKey: QSLWUBDWAKVULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-ethyl-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164247204
• PubChem CID: 5408507

CALCULATED PROPERTIES

• Acid pKa: 6.463421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5564075
• LogD (pH = 7.4): 2.64218
• Log P: 3.6009269
• Molar Refractivity: 84.5274 cm^3
• Polarizability: 32.070877 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds