4-ethyl-5-[(3-methoxyphenyl)methoxy]-7-methyl-2H-chromen-2-one

• ChemBase ID: 194102
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1cc(OC)ccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCc1cccc(c1)OC)cc(c2)C
• InChI: InChI=1S/C20H20O4/c1-4-15-11-19(21)24-18-9-13(2)8-17(20(15)18)23-12-14-6-5-7-16(10-14)22-3/h5-11H,4,12H2,1-3H3
• InChIKey: PDEMCMNMUWWULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[(3-methoxyphenyl)methoxy]-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-5-[(3-methoxyphenyl)methoxy]-7-methylchromen-2-one

Database IDs

• PubChem SID: 164250012
• PubChem CID: 906712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.449875
• LogD (pH = 7.4): 4.449875
• Log P: 4.449875
• Molar Refractivity: 93.0118 cm^3
• Polarizability: 35.76901 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds