2-methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187483
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c12c(c(oc1cc1c(c(cc(=O)o1)CCC)c2)C)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C21H18O3/c1-3-7-15-10-20(22)24-18-12-19-17(11-16(15)18)21(13(2)23-19)14-8-5-4-6-9-14/h4-6,8-12H,3,7H2,1-2H3
• InChIKey: GPUSEPCBQVISEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenyl-5-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2-methyl-3-phenyl-5-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243393
• PubChem CID: 707688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.977802
• LogD (pH = 7.4): 4.977802
• Log P: 4.977802
• Molar Refractivity: 94.1596 cm^3
• Polarizability: 38.399094 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds