5-methyl-3-phenyl-6-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187035
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c(oc(=O)c1CCC)cc1c(c(co1)c1ccccc1)c2)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C21H18O3/c1-3-7-15-13(2)16-10-17-18(14-8-5-4-6-9-14)12-23-19(17)11-20(16)24-21(15)22/h4-6,8-12H,3,7H2,1-2H3
• InChIKey: MPWUURJWEYUZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-6-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-methyl-3-phenyl-6-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242945
• PubChem CID: 707734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.173791
• LogD (pH = 7.4): 5.173791
• Log P: 5.173791
• Molar Refractivity: 93.367 cm^3
• Polarizability: 38.482544 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds