7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 195181
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)c1cc(OC)ccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H22O5/c1-4-6-15-12-21(24)27-22-14(2)20(10-9-18(15)22)26-13-19(23)16-7-5-8-17(11-16)25-3/h5,7-12H,4,6,13H2,1-3H3
• InChIKey: SYGJHVIPIDEJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164251091
• PubChem CID: 1798848

CALCULATED PROPERTIES

• Acid pKa: 16.546093
• 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: 39.509624 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