3-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 181326
• Molecular Formular: C18H15ClO6
• Molecular Mass: 362.7611
• Monoisotopic Mass: 362.05571588
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)c1c(ccc(c1)Cl)O
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C18H15ClO6/c1-23-14-6-4-10-15(25-18(22)16(10)17(14)24-2)8-13(21)11-7-9(19)3-5-12(11)20/h3-7,15,20H,8H2,1-2H3
• InChIKey: GHJQGNCYQIMRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164237236
• PubChem CID: 2863514

CALCULATED PROPERTIES

• Acid pKa: 9.5810795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6920533
• LogD (pH = 7.4): 3.6892579
• Log P: 3.692089
• Molar Refractivity: 90.6213 cm^3
• Polarizability: 34.946224 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds