methyl 2-{7-[(2-chloroprop-2-en-1-yl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197337
• Molecular Formular: C17H17ClO5
• Molecular Mass: 336.76688
• Monoisotopic Mass: 336.07645132
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)Cl)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)Cl
• InChI: InChI=1S/C17H17ClO5/c1-9(18)8-22-14-6-5-12-10(2)13(7-15(19)21-4)17(20)23-16(12)11(14)3/h5-6H,1,7-8H2,2-4H3
• InChIKey: NLKDMNFBZMQLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(2-chloroprop-2-en-1-yl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(2-chloroprop-2-en-1-yl)oxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164253247
• PubChem CID: 907498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0722888
• LogD (pH = 7.4): 3.0722888
• Log P: 3.0722888
• Molar Refractivity: 86.6065 cm^3
• Polarizability: 33.439514 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds