methyl 3-(2-oxo-2H-chromene-3-amido)benzoate

• ChemBase ID: 189657
• Molecular Formular: C18H13NO5
• Molecular Mass: 323.29952
• Monoisotopic Mass: 323.07937252
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C18H13NO5/c1-23-17(21)12-6-4-7-13(9-12)19-16(20)14-10-11-5-2-3-8-15(11)24-18(14)22/h2-10H,1H3,(H,19,20)
• InChIKey: SOUSDHKZTMCUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-oxo-2H-chromene-3-amido)benzoate
• IUPAC Traditional name: methyl 3-(2-oxochromene-3-amido)benzoate

Database IDs

• PubChem SID: 164245567
• PubChem CID: 679734

CALCULATED PROPERTIES

• Acid pKa: 12.771845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8083816
• LogD (pH = 7.4): 2.80838
• Log P: 2.8083816
• Molar Refractivity: 87.9255 cm^3
• Polarizability: 32.774124 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds