methyl 2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 196078
• Molecular Formular: C17H17ClO5
• Molecular Mass: 336.76688
• Monoisotopic Mass: 336.07645132
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=C)C)Cl
• InChI: InChI=1S/C17H17ClO5/c1-9(2)8-22-15-7-14-11(5-13(15)18)10(3)12(17(20)23-14)6-16(19)21-4/h5,7H,1,6,8H2,2-4H3
• InChIKey: VUGRQLUFSPAQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164251988
• PubChem CID: 907261

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1695101
• LogD (pH = 7.4): 3.1695101
• Log P: 3.1695101
• Molar Refractivity: 85.9359 cm^3
• Polarizability: 33.563824 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds