7-methyl-4-phenyl-5-propoxy-2H-chromen-2-one

• ChemBase ID: 180661
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCCC)C)c1ccccc1
• Canonical SMILES: CCCOc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C19H18O3/c1-3-9-21-16-10-13(2)11-17-19(16)15(12-18(20)22-17)14-7-5-4-6-8-14/h4-8,10-12H,3,9H2,1-2H3
• InChIKey: GPLFVIIVNMYSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-phenyl-5-propoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-methyl-4-phenyl-5-propoxychromen-2-one

Database IDs

• PubChem SID: 164236571
• PubChem CID: 1583695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4516387
• LogD (pH = 7.4): 4.4516387
• Log P: 4.4516387
• Molar Refractivity: 95.8783 cm^3
• Polarizability: 33.254536 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds