2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 59971
• Molecular Formular: C16H15ClO5
• Molecular Mass: 322.7403
• Monoisotopic Mass: 322.06080126
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=C)C)C)CC(=O)O
• Canonical SMILES: CC(=C)COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)O
• InChI: InChI=1S/C16H15ClO5/c1-8(2)7-21-14-6-13-10(4-12(14)17)9(3)11(5-15(18)19)16(20)22-13/h4,6H,1,5,7H2,2-3H3,(H,18,19)
• InChIKey: LUKJSQGUBAGOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {6-chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid
• Synonyms: 2-(6-chloro-4-methyl-7-((2-methylallyl)oxy)-2-oxo-2H-chromen-3-yl)acetic acid; {6-Chloro-4-methyl-7-[(2-methylprop-2-en-1-yl)-oxy]-2-oxo-2H-chromen-3-yl}acetic acid

Database IDs

• MDL Number: MFCD08282757
• PubChem SID: 162064734
• PubChem CID: 8022768

CALCULATED PROPERTIES

• Acid pKa: 3.3323462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8715001
• LogD (pH = 7.4): -0.39543018
• Log P: 3.023616
• Molar Refractivity: 81.1668 cm^3
• Polarizability: 31.489948 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false