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

• ChemBase ID: 189732
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)Oc1cc(ccc1)C
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C18H16O4/c1-3-20-13-7-8-15-16(10-13)21-11-17(18(15)19)22-14-6-4-5-12(2)9-14/h4-11H,3H2,1-2H3
• InChIKey: CPKJHFNQJNTHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245642
• PubChem CID: 713359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.939067
• LogD (pH = 7.4): 3.939067
• Log P: 3.939067
• Molar Refractivity: 83.7684 cm^3
• Polarizability: 31.995655 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