6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 187800
• Molecular Formular: C15H15ClO3
• Molecular Mass: 278.7308
• Monoisotopic Mass: 278.07097202
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC=C(C)C)Cl
• Canonical SMILES: CC(=CCOc1cc2oc(=O)cc(c2cc1Cl)C)C
• InChI: InChI=1S/C15H15ClO3/c1-9(2)4-5-18-14-8-13-11(7-12(14)16)10(3)6-15(17)19-13/h4,6-8H,5H2,1-3H3
• InChIKey: KXCXGXAUBJACPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164243710
• PubChem CID: 882216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8903737
• LogD (pH = 7.4): 3.8903737
• Log P: 3.8903737
• Molar Refractivity: 76.2168 cm^3
• Polarizability: 29.069363 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds