4-(5-chloro-1-benzofuran-2-yl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 208843
• Molecular Formular: C19H13ClO3
• Molecular Mass: 324.75772
• Monoisotopic Mass: 324.05532196
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)C)C)oc2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)c1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C19H13ClO3/c1-10-5-14-15(9-19(21)23-17(14)6-11(10)2)18-8-12-7-13(20)3-4-16(12)22-18/h3-9H,1-2H3
• InChIKey: ZHDIASHKXOJEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1-benzofuran-2-yl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-chloro-1-benzofuran-2-yl)-6,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164264753
• PubChem CID: 1807684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.92657
• LogD (pH = 7.4): 4.92657
• Log P: 4.92657
• Molar Refractivity: 98.7071 cm^3
• Polarizability: 35.050934 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds