methyl 2-[6-chloro-4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate

• ChemBase ID: 197473
• Molecular Formular: C16H17ClO5
• Molecular Mass: 324.75618
• Monoisotopic Mass: 324.07645132
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC(C)C)Cl
• InChI: InChI=1S/C16H17ClO5/c1-8(2)21-14-7-13-10(5-12(14)17)9(3)11(16(19)22-13)6-15(18)20-4/h5,7-8H,6H2,1-4H3
• InChIKey: ZTWBMENIHZTVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[6-chloro-4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-(6-chloro-7-isopropoxy-4-methyl-2-oxochromen-3-yl)acetate

Database IDs

• PubChem SID: 164253383
• PubChem CID: 907530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.968282
• LogD (pH = 7.4): 2.968282
• Log P: 2.968282
• Molar Refractivity: 81.6586 cm^3
• Polarizability: 31.981085 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds