5-[2-(3-methoxyphenyl)-2-oxoethoxy]-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 195029
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1cc(OC)ccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)c1cccc(c1)OC)cc(c2)C
• InChI: InChI=1S/C22H22O5/c1-4-6-16-12-21(24)27-20-10-14(2)9-19(22(16)20)26-13-18(23)15-7-5-8-17(11-15)25-3/h5,7-12H,4,6,13H2,1-3H3
• InChIKey: CMJLKZRHUNODHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)-2-oxoethoxy]-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)-2-oxoethoxy]-7-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164250939
• PubChem CID: 1798634

CALCULATED PROPERTIES

• Acid pKa: 16.52447
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4021926
• LogD (pH = 7.4): 4.4021926
• Log P: 4.4021926
• Molar Refractivity: 102.9019 cm^3
• Polarizability: 39.50969 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds