4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 189853
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)C
• InChI: InChI=1S/C19H16O5/c1-11-17(23-12(2)20)9-8-15-16(10-18(21)24-19(11)15)13-4-6-14(22-3)7-5-13/h4-10H,1-3H3
• InChIKey: QHRRAZCJTUCZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164245763
• PubChem CID: 880983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1795692
• LogD (pH = 7.4): 3.1795692
• Log P: 3.1795692
• Molar Refractivity: 97.7381 cm^3
• Polarizability: 33.99865 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds