4-butyl-7-[(3-methoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 188474
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C21H22O4/c1-3-4-7-16-12-21(22)25-20-13-18(9-10-19(16)20)24-14-15-6-5-8-17(11-15)23-2/h5-6,8-13H,3-4,7,14H2,1-2H3
• InChIKey: DKXOTHZYYUKLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-[(3-methoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-[(3-methoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164244384
• PubChem CID: 1781115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8255906
• LogD (pH = 7.4): 4.8255906
• Log P: 4.8255906
• Molar Refractivity: 97.1726 cm^3
• Polarizability: 37.686924 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds