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

• ChemBase ID: 183758
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OCCC)c1ccccc1
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C18H16O3/c1-2-10-20-14-8-9-15-16(13-6-4-3-5-7-13)12-18(19)21-17(15)11-14/h3-9,11-12H,2,10H2,1H3
• InChIKey: XOOGYUCXVKWQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239668
• PubChem CID: 1631833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9382172
• LogD (pH = 7.4): 3.9382172
• Log P: 3.9382172
• Molar Refractivity: 90.8371 cm^3
• Polarizability: 31.486847 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