2-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal

• ChemBase ID: 304349
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C(=C(C)C)C=O)OC
• Canonical SMILES: O=CC(=C(C)C)c1c(OC)ccc2c1oc(=O)cc2
• InChI: InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
• InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal
• IUPAC Traditional name: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal
• Synonyms: Murralongin

Database IDs

• CAS Number: 53011-72-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3248577
• LogD (pH = 7.4): 2.3248577
• Log P: 2.3248577
• Molar Refractivity: 72.7274 cm^3
• Polarizability: 27.32715 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder