2-(3,4-dipropoxybenzoyl)benzoic acid

• ChemBase ID: 232184
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc(c(cc1)OCCC)OCCC
• Canonical SMILES: CCCOc1cc(ccc1OCCC)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H22O5/c1-3-11-24-17-10-9-14(13-18(17)25-12-4-2)19(21)15-7-5-6-8-16(15)20(22)23/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
• InChIKey: JDFKCVWURYPNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dipropoxybenzoyl)benzoic acid
• IUPAC Traditional name: 2-(3,4-dipropoxybenzoyl)benzoic acid
• Synonyms: 2-(3,4-Dipropoxy-benzoyl)-benzoic acid

Database IDs

• MDL Number: MFCD04606946
• PubChem SID: 164288094
• PubChem CID: 2442259

CALCULATED PROPERTIES

• Acid pKa: 3.475702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5184782
• LogD (pH = 7.4): 1.1509994
• Log P: 4.5334997
• Molar Refractivity: 95.3613 cm^3
• Polarizability: 36.706944 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%