8-(5-chloro-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 210499
• Molecular Formular: C18H9ClO5
• Molecular Mass: 340.71406
• Monoisotopic Mass: 340.01385107
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)c1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C18H9ClO5/c19-10-1-2-13-9(3-10)4-14(23-13)12-6-18(20)24-15-7-17-16(5-11(12)15)21-8-22-17/h1-7H,8H2
• InChIKey: FWIHJRABBUAFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-chloro-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(5-chloro-1-benzofuran-2-yl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164266409
• PubChem CID: 1793124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.522961
• LogD (pH = 7.4): 3.522961
• Log P: 3.522961
• Molar Refractivity: 94.3916 cm^3
• Polarizability: 34.011837 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds