7-butoxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 185038
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OCCCC)c1ccccc1
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C19H18O3/c1-2-3-11-21-15-9-10-16-17(14-7-5-4-6-8-14)13-19(20)22-18(16)12-15/h4-10,12-13H,2-3,11H2,1H3
• InChIKey: XAVPECKRPUEKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-butoxy-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164240948
• PubChem CID: 1788254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.382786
• LogD (pH = 7.4): 4.382786
• Log P: 4.382786
• Molar Refractivity: 95.4381 cm^3
• Polarizability: 33.331074 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds