3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 201399
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
• InChIKey: GGGJVAAAUYBGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164257309
• PubChem CID: 908827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.787158
• LogD (pH = 7.4): 2.787158
• Log P: 2.787158
• Molar Refractivity: 83.3358 cm^3
• Polarizability: 32.219826 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