prop-2-en-1-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase ID: 212386
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)OCC=C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)c(C)c(c(=O)o2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C23H22O7/c1-5-10-28-21(24)13-29-16-7-9-20-17(12-16)14(2)22(23(25)30-20)18-11-15(26-3)6-8-19(18)27-4/h5-9,11-12H,1,10,13H2,2-4H3
• InChIKey: OHBVJQURLJZIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164268296
• PubChem CID: 4964800

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6329553
• LogD (pH = 7.4): 3.6329553
• Log P: 3.6329553
• Molar Refractivity: 109.6887 cm^3
• Polarizability: 42.65996 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds