3-tert-butyl-5-(4-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197161
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c12c(c(c3c(c(co3)C(C)(C)C)c2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H22O4/c1-13-21-18(19(12-26-21)23(2,3)4)10-17-16(11-20(24)27-22(13)17)14-6-8-15(25-5)9-7-14/h6-12H,1-5H3
• InChIKey: AVSGFVAISSBWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-(4-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-5-(4-methoxyphenyl)-9-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164253071
• PubChem CID: 1750534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.276488
• LogD (pH = 7.4): 5.276488
• Log P: 5.276488
• Molar Refractivity: 114.1127 cm^3
• Polarizability: 41.240074 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds