methyl 4-[(7-ethoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 182849
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H16O6/c1-3-23-14-8-9-15-16(10-14)24-11-17(18(15)20)25-13-6-4-12(5-7-13)19(21)22-2/h4-11H,3H2,1-2H3
• InChIKey: MWGMLZDECMVYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238759
• PubChem CID: 928118

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4291224
• LogD (pH = 7.4): 3.4291224
• Log P: 3.4291224
• Molar Refractivity: 90.7525 cm^3
• Polarizability: 34.67986 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds