propyl 4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 200923
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C20H18O6/c1-3-10-24-20(22)13-4-6-14(7-5-13)26-18-12-25-17-11-15(23-2)8-9-16(17)19(18)21/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: SJPVMDYZVBSAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256833
• PubChem CID: 1805960

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9516447
• LogD (pH = 7.4): 3.9516447
• Log P: 3.9516447
• Molar Refractivity: 95.2765 cm^3
• Polarizability: 36.515312 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds