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

• ChemBase ID: 188104
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1c(OC)cccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCc1ccccc1OC
• InChI: InChI=1S/C19H18O4/c1-3-13-10-19(20)23-18-11-15(8-9-16(13)18)22-12-14-6-4-5-7-17(14)21-2/h4-11H,3,12H2,1-2H3
• InChIKey: JJJORQXDDJILOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244014
• PubChem CID: 801074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9364536
• LogD (pH = 7.4): 3.9364536
• Log P: 3.9364536
• Molar Refractivity: 87.9706 cm^3
• Polarizability: 34.002357 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