7-chloro-4-methyl-6-[2-oxo-2-(piperidin-1-yl)ethoxy]-2H-chromen-2-one

• ChemBase ID: 191943
• Molecular Formular: C17H18ClNO4
• Molecular Mass: 335.78212
• Monoisotopic Mass: 335.09243574
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)Cl)OCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1cc2c(C)cc(=O)oc2cc1Cl
• InChI: InChI=1S/C17H18ClNO4/c1-11-7-17(21)23-14-9-13(18)15(8-12(11)14)22-10-16(20)19-5-3-2-4-6-19/h7-9H,2-6,10H2,1H3
• InChIKey: MJBNIMVUWLDJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-6-[2-oxo-2-(piperidin-1-yl)ethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 7-chloro-4-methyl-6-[2-oxo-2-(piperidin-1-yl)ethoxy]chromen-2-one

Database IDs

• PubChem SID: 164247853
• PubChem CID: 906005

CALCULATED PROPERTIES

• Acid pKa: 16.584244
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4978867
• LogD (pH = 7.4): 2.4978867
• Log P: 2.4978867
• Molar Refractivity: 86.9408 cm^3
• Polarizability: 33.527073 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds