ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(prop-2-en-1-yloxy)ethoxy]-2H-chromen-3-yl}propanoate

• ChemBase ID: 196045
• Molecular Formular: C20H22O7
• Molecular Mass: 374.38448
• Monoisotopic Mass: 374.13655304
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCC=C)CCC(=O)OCC
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C20H22O7/c1-4-10-25-19(22)12-26-14-6-7-15-13(3)16(8-9-18(21)24-5-2)20(23)27-17(15)11-14/h4,6-7,11H,1,5,8-10,12H2,2-3H3
• InChIKey: RWMDEHFSNRUAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(prop-2-en-1-yloxy)ethoxy]-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4-methyl-2-oxo-7-[2-oxo-2-(prop-2-en-1-yloxy)ethoxy]chromen-3-yl}propanoate

Database IDs

• PubChem SID: 164251955
• PubChem CID: 1799937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7473583
• LogD (pH = 7.4): 2.7473583
• Log P: 2.7473583
• Molar Refractivity: 97.0524 cm^3
• Polarizability: 37.971615 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds