7-hydroxy-N-octadecyl-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 155902
• Molecular Formular: C28H43NO4
• Molecular Mass: 457.64532
• Monoisotopic Mass: 457.31920886
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1cc2ccc(cc2oc1=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-27(31)25-21-23-18-19-24(30)22-26(23)33-28(25)32/h18-19,21-22,30H,2-17,20H2,1H3,(H,29,31)
• InChIKey: CVZKNSNXXVFUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-N-octadecyl-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: 7-hydroxy-N-octadecyl-2-oxochromene-3-carboxamide
• Synonyms: 7-Hydroxy-N-octadecylcoumarin-3-carboxamide

Database IDs

• MDL Number: MFCD01863081
• PubChem SID: 162250040; 24879878
• PubChem CID: 6021886

CALCULATED PROPERTIES

• Acid pKa: 7.694665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 8.028883
• LogD (pH = 7.4): 7.8548145
• Log P: 8.031631
• Molar Refractivity: 134.6103 cm^3
• Polarizability: 52.5012 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform/DMSO (1:1): soluble
• Fluorescence: λex 359 nm; λem 406 nm in chloroform/DMSO (1:1)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C28H43NO4