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

• ChemBase ID: 189616
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCCCC)Oc1cc(ccc1)C
• Canonical SMILES: CCCCOc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C20H20O4/c1-3-4-10-22-15-8-9-17-18(12-15)23-13-19(20(17)21)24-16-7-5-6-14(2)11-16/h5-9,11-13H,3-4,10H2,1-2H3
• InChIKey: YJSUVPCDNYMADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245526
• PubChem CID: 1562072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.906158
• LogD (pH = 7.4): 4.906158
• Log P: 4.906158
• Molar Refractivity: 92.8934 cm^3
• Polarizability: 35.678654 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds