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

• ChemBase ID: 181905
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCC)OC
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H18O4/c1-3-6-13-9-15-19(11-18(13)23-2)24-12-16(21(15)22)20-10-14-7-4-5-8-17(14)25-20/h4-5,7-12H,3,6H2,1-2H3
• InChIKey: RNTYSTTXSOFJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237815
• PubChem CID: 854606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6615806
• LogD (pH = 7.4): 4.6615806
• Log P: 4.6615806
• Molar Refractivity: 95.1652 cm^3
• Polarizability: 37.622158 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds