5-butyl-3-(3-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 196784
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2c1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(coc1c2C)c1cccc(c1)OC
• InChI: InChI=1S/C23H22O4/c1-4-5-7-16-11-21(24)27-23-14(2)22-19(12-18(16)23)20(13-26-22)15-8-6-9-17(10-15)25-3/h6,8-13H,4-5,7H2,1-3H3
• InChIKey: DKXJVCKYMQCELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-3-(3-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-3-(3-methoxyphenyl)-9-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164252694
• PubChem CID: 1749600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.578559
• LogD (pH = 7.4): 5.578559
• Log P: 5.578559
• Molar Refractivity: 105.1153 cm^3
• Polarizability: 42.72557 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds