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

• ChemBase ID: 189567
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1ccc(cc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc(cc1)C
• InChI: InChI=1S/C19H16O5/c1-12-3-5-14(6-4-12)22-11-19(21)23-15-7-8-16-13(2)9-18(20)24-17(16)10-15/h3-10H,11H2,1-2H3
• InChIKey: VPKBYPPFYHOBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245477
• PubChem CID: 723838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7203403
• LogD (pH = 7.4): 3.7203403
• Log P: 3.7203403
• Molar Refractivity: 87.9663 cm^3
• Polarizability: 34.00666 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