methyl 4-{[7-(acetyloxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 184134
• Molecular Formular: C19H14O7
• Molecular Mass: 354.31026
• Monoisotopic Mass: 354.07395279
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H14O7/c1-11(20)25-14-7-8-15-16(9-14)24-10-17(18(15)21)26-13-5-3-12(4-6-13)19(22)23-2/h3-10H,1-2H3
• InChIKey: WIKLVWCKOMIMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[7-(acetyloxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC Traditional name: methyl 4-{[7-(acetyloxy)-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164240044
• PubChem CID: 1778908

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8372467
• LogD (pH = 7.4): 2.8372467
• Log P: 2.8372467
• Molar Refractivity: 90.6731 cm^3
• Polarizability: 34.788036 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds