3-tert-butyl-5-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197045
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c(oc(=O)c1)cc1c(c(co1)C(C)(C)C)c2)c1ccccc1
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c(c1)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C21H18O3/c1-21(2,3)17-12-23-18-11-19-15(9-16(17)18)14(10-20(22)24-19)13-7-5-4-6-8-13/h4-12H,1-3H3
• InChIKey: BSCGGVHJDFCQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-tert-butyl-5-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164252955
• PubChem CID: 907447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9207377
• LogD (pH = 7.4): 4.9207377
• Log P: 4.9207377
• Molar Refractivity: 102.6083 cm^3
• Polarizability: 36.977894 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