3-tert-butyl-5-(4-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197775
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c1(c2c(oc(=O)c1)cc1c(c(co1)C(C)(C)C)c2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H20O4/c1-22(2,3)18-12-25-19-11-20-16(9-17(18)19)15(10-21(23)26-20)13-5-7-14(24-4)8-6-13/h5-12H,1-4H3
• InChIKey: QENHSRNRJAAHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-(4-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-5-(4-methoxyphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164253685
• PubChem CID: 907589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.763067
• LogD (pH = 7.4): 4.763067
• Log P: 4.763067
• Molar Refractivity: 109.0715 cm^3
• Polarizability: 39.472584 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