6-hexyl-7-hydroxy-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 182904
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(c(=O)oc2c(c1)cc(c(c2)O)CCCCCC)C(=O)N
• Canonical SMILES: CCCCCCc1cc2cc(C(=O)N)c(=O)oc2cc1O
• InChI: InChI=1S/C16H19NO4/c1-2-3-4-5-6-10-7-11-8-12(15(17)19)16(20)21-14(11)9-13(10)18/h7-9,18H,2-6H2,1H3,(H2,17,19)
• InChIKey: ZEBZLMBUCIIXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-7-hydroxy-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: 6-hexyl-7-hydroxy-2-oxochromene-3-carboxamide

Database IDs

• PubChem SID: 164238814
• PubChem CID: 5573704

CALCULATED PROPERTIES

• Acid pKa: 7.938971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9947915
• LogD (pH = 7.4): 2.8868484
• Log P: 2.9963596
• Molar Refractivity: 79.4722 cm^3
• Polarizability: 30.337915 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds