2-(3,4-diethoxybenzoyl)benzoic acid

• ChemBase ID: 232382
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)
• InChIKey: OBLVZWVKNCXJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04612891
• PubChem SID: 164288292
• PubChem CID: 2461363

CALCULATED PROPERTIES

• Acid pKa: 3.475735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4734648
• LogD (pH = 7.4): 0.105964065
• Log P: 3.488455
• Molar Refractivity: 86.3133 cm^3
• Polarizability: 33.030186 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.169

Product Information

• Purity: 95%