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

• ChemBase ID: 202124
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)(C)C)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1cc2c(o1)cccc2)C(C)(C)C
• InChI: InChI=1S/C21H18O3/c1-21(2,3)14-8-9-18-15(11-14)16(12-20(22)24-18)19-10-13-6-4-5-7-17(13)23-19/h4-12H,1-3H3
• InChIKey: OAWRGIAYZGZONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-6-tert-butyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one

Database IDs

• PubChem SID: 164258034
• PubChem CID: 909055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.840739
• LogD (pH = 7.4): 4.840739
• Log P: 4.840739
• Molar Refractivity: 102.4858 cm^3
• Polarizability: 36.9799 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