4-chloro-7-(diethylamino)-2-oxo-2H-chromene-3-carbaldehyde

• ChemBase ID: 245830
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: c1(c(c2c(oc1=O)cc(N(CC)CC)cc2)Cl)C=O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2Cl)C=O)CC
• InChI: InChI=1S/C14H14ClNO3/c1-3-16(4-2)9-5-6-10-12(7-9)19-14(18)11(8-17)13(10)15/h5-8H,3-4H2,1-2H3
• InChIKey: CYXXVTLWYIGJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(diethylamino)-2-oxo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-7-(diethylamino)-2-oxochromene-3-carbaldehyde
• Synonyms: 4-chloro-7-(diethylamino)-2-oxo-2H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD00232978
• PubChem SID: 164301740
• PubChem CID: 2828082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.181208
• LogD (pH = 7.4): 2.1876268
• Log P: 2.1877093
• Molar Refractivity: 75.3395 cm^3
• Polarizability: 27.980675 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.293

Product Information

• Purity: 95%