calcium bis(2-(3-phenoxyphenyl)propanoate) hydrate

• ChemBase ID: 312740
• Molecular Formular: C30H28CaO7
• Molecular Mass: 540.61712
• Monoisotopic Mass: 540.14609422
• SMILES: c1(cccc(c1)C(C(=O)[O-])C)Oc1ccccc1.c1(cccc(c1)C(C(=O)[O-])C)Oc1ccccc1.[Ca+2].O
• Canonical SMILES: [O-]C(=O)C(c1cccc(c1)Oc1ccccc1)C.[O-]C(=O)C(c1cccc(c1)Oc1ccccc1)C.O.[Ca+2]
• InChI: InChI=1S/2C15H14O3.Ca.H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;/h2*2-11H,1H3,(H,16,17);;1H2/q;;+2;/p-2
• InChIKey: BLTATVJQCBQMAD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-(3-phenoxyphenyl)propanoate) hydrate
• IUPAC Traditional name: calcium bis(fenoprofen(1-)) hydrate
• Synonyms: Fenoprofen calcium hydrate

Database IDs

• CAS Number: 71720-56-4

CALCULATED PROPERTIES

• Acid pKa: 3.9589744
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.10536
• LogD (pH = 7.4): 0.47214115
• Log P: 3.6542675
• Molar Refractivity: 79.018 cm^3
• Polarizability: 26.577188 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Hydrate