ethyl 7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylate

• ChemBase ID: 182989
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1
• InChI: InChI=1S/C18H14O6/c1-2-22-18(21)17-16(23-12-6-4-3-5-7-12)15(20)13-9-8-11(19)10-14(13)24-17/h3-10,19H,2H2,1H3
• InChIKey: JBFQUIFYVLROBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-4-oxo-3-phenoxychromene-2-carboxylate

Database IDs

• PubChem SID: 164238899
• PubChem CID: 5409957

CALCULATED PROPERTIES

• Acid pKa: 6.2826023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2208052
• LogD (pH = 7.4): 2.1762826
• Log P: 3.2866051
• Molar Refractivity: 86.3193 cm^3
• Polarizability: 32.804386 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds