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

• ChemBase ID: 188030
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCCC)c2)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C21H18O3/c1-2-3-7-15-10-21(22)24-20-12-19-17(11-16(15)20)18(13-23-19)14-8-5-4-6-9-14/h4-6,8-13H,2-3,7H2,1H3
• InChIKey: GIWRMTQPGOCLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243940
• PubChem CID: 1774032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.222809
• LogD (pH = 7.4): 5.222809
• Log P: 5.222809
• Molar Refractivity: 93.6109 cm^3
• Polarizability: 38.482628 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds