4-chloro-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-nitrobenzamide

• ChemBase ID: 189007
• Molecular Formular: C18H13ClN2O5
• Molecular Mass: 372.75922
• Monoisotopic Mass: 372.05129921
• SMILES: [N+](=O)(c1cc(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)ccc1Cl)[O-]
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C18H13ClN2O5/c1-9-6-17(22)26-16-5-10(2)14(8-12(9)16)20-18(23)11-3-4-13(19)15(7-11)21(24)25/h3-8H,1-2H3,(H,20,23)
• InChIKey: VKLIGECOZLRRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-(4,7-dimethyl-2-oxochromen-6-yl)-3-nitrobenzamide

Database IDs

• PubChem SID: 164244917
• PubChem CID: 1789147

CALCULATED PROPERTIES

• Acid pKa: 11.266157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2320886
• LogD (pH = 7.4): 4.2320333
• Log P: 4.232089
• Molar Refractivity: 98.5348 cm^3
• Polarizability: 35.768414 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds