5-methyl-3-phenyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 196397
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c(c(=O)oc2c1cc1c(coc1c2)c1ccccc1)C(C)C)C
• Canonical SMILES: CC(c1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C21H18O3/c1-12(2)20-13(3)15-9-16-17(14-7-5-4-6-8-14)11-23-18(16)10-19(15)24-21(20)22/h4-12H,1-3H3
• InChIKey: VNWZAPULMXONFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-isopropyl-5-methyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164252307
• PubChem CID: 907327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.016241
• LogD (pH = 7.4): 5.016241
• Log P: 5.016241
• Molar Refractivity: 93.3146 cm^3
• Polarizability: 38.482525 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds