prop-2-en-1-yl 2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase ID: 194818
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC=C)cc2)c1ccccc1
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C20H16O5/c1-2-10-23-19(21)13-24-15-8-9-16-18(11-15)25-12-17(20(16)22)14-6-4-3-5-7-14/h2-9,11-12H,1,10,13H2
• InChIKey: JXCCRYJOMBETIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164250728
• PubChem CID: 1798296

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5350242
• LogD (pH = 7.4): 3.5350242
• Log P: 3.5350242
• Molar Refractivity: 92.2198 cm^3
• Polarizability: 35.67569 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds