9-butyl-3-(3-methoxyphenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 198113
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1cc(OC)ccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1cccc(c1)OC
• InChI: InChI=1S/C23H22O4/c1-4-5-7-16-12-20(24)27-19-10-14(2)21-18(13-26-23(21)22(16)19)15-8-6-9-17(11-15)25-3/h6,8-13H,4-5,7H2,1-3H3
• InChIKey: LHOJNSWTWSXIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-3-(3-methoxyphenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 9-butyl-3-(3-methoxyphenyl)-4-methylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164254023
• PubChem CID: 1752447

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: 42.72688 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