2-(4-chlorophenyl)-2-oxoethyl 1-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 84110
• Molecular Formular: C19H13ClO4
• Molecular Mass: 340.75712
• Monoisotopic Mass: 340.05023658
• SMILES: O(C(=O)c1c(c2ccccc2cc1)O)CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)COC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C19H13ClO4/c20-14-8-5-13(6-9-14)17(21)11-24-19(23)16-10-7-12-3-1-2-4-15(12)18(16)22/h1-10,22H,11H2
• InChIKey: DCOAKQMOVADYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-oxoethyl 1-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-oxoethyl 1-hydroxynaphthalene-2-carboxylate
• Synonyms: 2-(4-chlorophenyl)-2-oxoethyl 1-hydroxy-2-naphthoate

Database IDs

• MDL Number: MFCD00207011
• PubChem SID: 162071226
• PubChem CID: 598477

CALCULATED PROPERTIES

• Acid pKa: 9.327348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.148837
• LogD (pH = 7.4): 5.14384
• Log P: 5.1489015
• Molar Refractivity: 91.2209 cm^3
• Polarizability: 36.2107 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false