3-(1-benzofuran-2-yl)-7-methoxy-2-methyl-6-propyl-4H-chromen-4-one

• ChemBase ID: 184658
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1C)cc(c(c2)CCC)OC
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H20O4/c1-4-7-14-10-16-19(12-18(14)24-3)25-13(2)21(22(16)23)20-11-15-8-5-6-9-17(15)26-20/h5-6,8-12H,4,7H2,1-3H3
• InChIKey: CPHRUBWVJPBLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-7-methoxy-2-methyl-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-7-methoxy-2-methyl-6-propylchromen-4-one

Database IDs

• PubChem SID: 164240568
• PubChem CID: 740768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.863653
• LogD (pH = 7.4): 4.863653
• Log P: 4.863653
• Molar Refractivity: 100.9843 cm^3
• Polarizability: 39.46634 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds