4-methyl-2-oxo-2H-chromen-7-yl 2-(4-chloro-3-methylphenoxy)acetate

• ChemBase ID: 189699
• Molecular Formular: C19H15ClO5
• Molecular Mass: 358.7724
• Monoisotopic Mass: 358.06080126
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1cc(c(cc1)Cl)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H15ClO5/c1-11-8-18(21)25-17-9-14(3-5-15(11)17)24-19(22)10-23-13-4-6-16(20)12(2)7-13/h3-9H,10H2,1-2H3
• InChIKey: CPFPNCDALITJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-(4-chloro-3-methylphenoxy)acetate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-(4-chloro-3-methylphenoxy)acetate

Database IDs

• PubChem SID: 164245609
• PubChem CID: 1181225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3243847
• LogD (pH = 7.4): 4.3243847
• Log P: 4.3243847
• Molar Refractivity: 92.7711 cm^3
• Polarizability: 35.897064 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds