methyl 2-{7-[(4-ethenylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197021
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C=C)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C22H20O5/c1-4-15-5-7-16(8-6-15)13-26-17-9-10-18-14(2)19(12-21(23)25-3)22(24)27-20(18)11-17/h4-11H,1,12-13H2,2-3H3
• InChIKey: ROFAHDODYYWCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(4-ethenylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(4-ethenylphenyl)methoxy]-4-methyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164252931
• PubChem CID: 1303843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0520296
• LogD (pH = 7.4): 4.0520296
• Log P: 4.0520296
• Molar Refractivity: 101.9853 cm^3
• Polarizability: 39.447166 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