3-(4-ethoxyphenyl)-8-methoxy-2H-chromen-2-one

• ChemBase ID: 199378
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C18H16O4/c1-3-21-14-9-7-12(8-10-14)15-11-13-5-4-6-16(20-2)17(13)22-18(15)19/h4-11H,3H2,1-2H3
• InChIKey: MIDQBTUJMPLMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164255288
• PubChem CID: 908095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4929128
• LogD (pH = 7.4): 3.4929128
• Log P: 3.4929128
• Molar Refractivity: 83.6757 cm^3
• Polarizability: 32.231544 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