8-(1-chloro-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one

• ChemBase ID: 304330
• Molecular Formular: C15H15ClO4
• Molecular Mass: 294.7302
• Monoisotopic Mass: 294.06588664
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C(C(C(=C)C)O)Cl)OC
• Canonical SMILES: COc1ccc2c(c1C(C(C(=C)C)O)Cl)oc(=O)cc2
• InChI: InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3
• InChIKey: HROGOCUMIJWOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-chloro-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-(1-chloro-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxychromen-2-one

Database IDs

• CAS Number: 131652-35-2

CALCULATED PROPERTIES

• Acid pKa: 13.372668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6169736
• LogD (pH = 7.4): 2.6169732
• Log P: 2.6169736
• Molar Refractivity: 76.9561 cm^3
• Polarizability: 29.650778 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder