9-butyl-2,4-dimethyl-3-phenyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 194635
• Molecular Formular: C23H22O3
• Molecular Mass: 346.41898
• Monoisotopic Mass: 346.15689456
• SMILES: c12c(c(c(o1)C)c1ccccc1)c(cc1c2c(cc(=O)o1)CCCC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1oc(c(c1c(c2)C)c1ccccc1)C
• InChI: InChI=1S/C23H22O3/c1-4-5-9-17-13-19(24)26-18-12-14(2)20-21(16-10-7-6-8-11-16)15(3)25-23(20)22(17)18/h6-8,10-13H,4-5,9H2,1-3H3
• InChIKey: LMWJQPSCVCNELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-2,4-dimethyl-3-phenyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 9-butyl-2,4-dimethyl-3-phenylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164250545
• PubChem CID: 1748281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9357915
• LogD (pH = 7.4): 5.9357915
• Log P: 5.9357915
• Molar Refractivity: 103.8018 cm^3
• Polarizability: 42.013584 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