1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl 3-methylbut-2-enoate

• ChemBase ID: 305836
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C(=O)C(=C(C)C)OC(=O)C=C(C)C)OC
• Canonical SMILES: COc1ccc2c(c1C(=O)C(=C(C)C)OC(=O)C=C(C)C)oc(=O)cc2
• InChI: InChI=1S/C20H20O6/c1-11(2)10-16(22)26-19(12(3)4)18(23)17-14(24-5)8-6-13-7-9-15(21)25-20(13)17/h6-10H,1-5H3
• InChIKey: VALIYXXMXXVKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl 3-methylbut-2-enoate
• IUPAC Traditional name: 1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl 3-methylbut-2-enoate
• Synonyms: BBP02460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5814164
• LogD (pH = 7.4): 3.5814164
• Log P: 3.5814164
• Molar Refractivity: 98.7399 cm^3
• Polarizability: 36.98764 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder