3-(1-benzofuran-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl formate

• ChemBase ID: 182776
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCC)OC=O
• Canonical SMILES: O=COc1cc2occ(c(=O)c2cc1CCC)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H16O5/c1-2-5-13-8-15-19(10-18(13)25-12-22)24-11-16(21(15)23)20-9-14-6-3-4-7-17(14)26-20/h3-4,6-12H,2,5H2,1H3
• InChIKey: JQTJWKMBXJUVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238686
• PubChem CID: 928096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.377814
• LogD (pH = 7.4): 4.377814
• Log P: 4.377814
• Molar Refractivity: 95.3439 cm^3
• Polarizability: 37.679016 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Rare Derivatives of Natural Compounds