2-(2H-1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethan-1-one

• ChemBase ID: 183547
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(C(=O)Cc2cc3c(OCO3)cc2)c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccc3c(c2)OCO3)c(cc1OC)O
• InChI: InChI=1S/C19H20O5/c1-3-4-13-9-14(16(21)10-18(13)22-2)15(20)7-12-5-6-17-19(8-12)24-11-23-17/h5-6,8-10,21H,3-4,7,11H2,1-2H3
• InChIKey: SVGRSUNVKJLICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethanone

Database IDs

• PubChem SID: 164239457
• PubChem CID: 728449

CALCULATED PROPERTIES

• Acid pKa: 10.397928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5797834
• LogD (pH = 7.4): 4.5793557
• Log P: 4.5797887
• Molar Refractivity: 89.6369 cm^3
• Polarizability: 34.697594 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds