2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethan-1-one

• ChemBase ID: 182226
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccc3c(c2)OCCO3)c(cc1OC)O
• InChI: InChI=1S/C20H22O5/c1-3-4-14-11-15(17(22)12-19(14)23-2)16(21)9-13-5-6-18-20(10-13)25-8-7-24-18/h5-6,10-12,22H,3-4,7-9H2,1-2H3
• InChIKey: GCBJLQIUEIBROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethanone

Database IDs

• PubChem SID: 164238136
• PubChem CID: 764009

CALCULATED PROPERTIES

• Acid pKa: 10.39793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.469682
• LogD (pH = 7.4): 4.469255
• Log P: 4.469688
• Molar Refractivity: 94.8274 cm^3
• Polarizability: 36.538418 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds