4-chloro-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)butanamide

• ChemBase ID: 188718
• Molecular Formular: C15H16ClNO3
• Molecular Mass: 293.74544
• Monoisotopic Mass: 293.08187106
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)CCCCl)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)CCCCl)C
• InChI: InChI=1S/C15H16ClNO3/c1-9-7-15(19)20-13-6-10(2)12(8-11(9)13)17-14(18)4-3-5-16/h6-8H,3-5H2,1-2H3,(H,17,18)
• InChIKey: UIPRDYGOZGYNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)butanamide
• IUPAC Traditional name: 4-chloro-N-(4,7-dimethyl-2-oxochromen-6-yl)butanamide

Database IDs

• PubChem SID: 164244628
• PubChem CID: 1788962

CALCULATED PROPERTIES

• Acid pKa: 14.514918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8969038
• LogD (pH = 7.4): 2.8969038
• Log P: 2.8969038
• Molar Refractivity: 79.9424 cm^3
• Polarizability: 29.71422 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds