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

• ChemBase ID: 198984
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1cc2c(o1)cccc2)C(C)C
• InChI: InChI=1S/C20H16O3/c1-12(2)13-7-8-18-15(9-13)16(11-20(21)23-18)19-10-14-5-3-4-6-17(14)22-19/h3-12H,1-2H3
• InChIKey: QCFUMSPCFFZDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254894
• PubChem CID: 907935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.540692
• LogD (pH = 7.4): 4.540692
• Log P: 4.540692
• Molar Refractivity: 98.0107 cm^3
• Polarizability: 35.13477 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds