4-[2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-amido]benzoic acid

• ChemBase ID: 187711
• Molecular Formular: C20H15NO5
• Molecular Mass: 349.3368
• Monoisotopic Mass: 349.09502259
• SMILES: c1(c(=O)oc2c(c1)cccc2CC=C)C(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: C=CCc1cccc2c1oc(=O)c(c2)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H15NO5/c1-2-4-12-5-3-6-14-11-16(20(25)26-17(12)14)18(22)21-15-9-7-13(8-10-15)19(23)24/h2-3,5-11H,1,4H2,(H,21,22)(H,23,24)
• InChIKey: HLXWYFISPLDTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-amido]benzoic acid
• IUPAC Traditional name: 4-[2-oxo-8-(prop-2-en-1-yl)chromene-3-amido]benzoic acid

Database IDs

• PubChem SID: 164243621
• PubChem CID: 793968

CALCULATED PROPERTIES

• Acid pKa: 4.1528172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1976213
• LogD (pH = 7.4): 0.49605954
• Log P: 3.5610583
• Molar Refractivity: 97.4437 cm^3
• Polarizability: 35.94938 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds