4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one

• ChemBase ID: 6266
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(c(=O)oc2c(c1O)ccc(c2)OC)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](c1c(=O)oc2c(c1O)ccc(c2)OC)c1ccccc1
• InChI: InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1
• InChIKey: CCPGCKQLIHGSCJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one
• Synonyms: 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE

Database IDs

• PubChem SID: 162103456
• PubChem CID: 54736485

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5436563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.54011
• LogD (pH = 7.4): 2.6693025
• Log P: 3.5776525
• Molar Refractivity: 88.1068 cm^3
• Polarizability: 33.94225 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -4.02
• Solubility (Water): 2.96e-02 g/l

DETAILS

DrugBank - DB08663

Drug information: experimental