2-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy}acetic acid

• ChemBase ID: 184097
• Molecular Formular: C19H18O7
• Molecular Mass: 358.34202
• Monoisotopic Mass: 358.10525292
• SMILES: c1(C(=O)Cc2cc3c(OCCCO3)cc2)c(cc(OCC(=O)O)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(c(c1)O)C(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H18O7/c20-15(14-4-3-13(10-16(14)21)26-11-19(22)23)8-12-2-5-17-18(9-12)25-7-1-6-24-17/h2-5,9-10,21H,1,6-8,11H2,(H,22,23)
• InChIKey: YELRFLUKQXWUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy}acetic acid
• IUPAC Traditional name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxyacetic acid

Database IDs

• PubChem SID: 164240007
• PubChem CID: 1585236

CALCULATED PROPERTIES

• Acid pKa: 3.0034077
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14558955
• LogD (pH = 7.4): -0.87014323
• Log P: 2.605072
• Molar Refractivity: 91.5342 cm^3
• Polarizability: 35.35918 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds