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

• ChemBase ID: 199951
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C21H18O4/c1-12(2)13-7-8-17-15(9-13)16(11-20(22)24-17)19-10-14-5-4-6-18(23-3)21(14)25-19/h4-12H,1-3H3
• InChIKey: DKNARBIBABSNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-isopropyl-4-(7-methoxy-1-benzofuran-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164255861
• PubChem CID: 908318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3830204
• LogD (pH = 7.4): 4.3830204
• Log P: 4.3830204
• Molar Refractivity: 104.4739 cm^3
• Polarizability: 37.63749 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds