2-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy}acetic acid

• ChemBase ID: 192245
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(OCC(=O)O)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(c(c1)O)C(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16O7/c19-14(7-11-1-4-16-17(8-11)24-6-5-23-16)13-3-2-12(9-15(13)20)25-10-18(21)22/h1-4,8-9,20H,5-7,10H2,(H,21,22)
• InChIKey: SZOJQHJBERFLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy}acetic acid
• IUPAC Traditional name: 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxyacetic acid

Database IDs

• PubChem SID: 164248155
• PubChem CID: 906124

CALCULATED PROPERTIES

• Acid pKa: 3.0031004
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.08534957
• LogD (pH = 7.4): -0.9301397
• Log P: 2.5451124
• Molar Refractivity: 86.6688 cm^3
• Polarizability: 33.53026 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds