ethyl 3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 195765
• Molecular Formular: C15H15ClO5
• Molecular Mass: 310.7296
• Monoisotopic Mass: 310.06080126
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)OCC
• Canonical SMILES: Cc1c(CCC(=O)OCC)c(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C15H15ClO5/c1-3-20-14(18)5-4-9-8(2)10-6-11(16)12(17)7-13(10)21-15(9)19/h6-7,17H,3-5H2,1-2H3
• InChIKey: OKCSGDDAJPCZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoate

Database IDs

• PubChem SID: 164251675
• PubChem CID: 5417097

CALCULATED PROPERTIES

• Acid pKa: 6.2220426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7755773
• LogD (pH = 7.4): 1.6908865
• Log P: 2.8503816
• Molar Refractivity: 77.3585 cm^3
• Polarizability: 30.0838 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds