8-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 201974
• Molecular Formular: C19H10Cl2O5
• Molecular Mass: 389.1857
• Monoisotopic Mass: 387.99052878
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)c(c2c(o1)c(cc(c2)Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H10Cl2O5/c1-8-10-2-9(20)3-13(21)19(10)26-18(8)12-5-17(22)25-14-6-16-15(4-11(12)14)23-7-24-16/h2-6H,7H2,1H3
• InChIKey: LDCJGYQHZYWAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164257884
• PubChem CID: 1523059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.640427
• LogD (pH = 7.4): 4.640427
• Log P: 4.640427
• Molar Refractivity: 104.2376 cm^3
• Polarizability: 37.713715 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