8-methyl-7-[(2-oxocyclohexyl)oxy]-4-propyl-2H-chromen-2-one

• ChemBase ID: 194642
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC1C(=O)CCCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC1CCCCC1=O
• InChI: InChI=1S/C19H22O4/c1-3-6-13-11-18(21)23-19-12(2)16(10-9-14(13)19)22-17-8-5-4-7-15(17)20/h9-11,17H,3-8H2,1-2H3
• InChIKey: HRCXBPPNKDISCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250552
• PubChem CID: 2902268

CALCULATED PROPERTIES

• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.125292
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.463347
• LogD (pH = 7.4): 4.463347
• Log P: 4.463347
• Molar Refractivity: 88.0153 cm^3
• Polarizability: 34.057934 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds