4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid

• ChemBase ID: 127907
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c1cc(OC)ccc1CCc1cc(O)cc(OC)c1C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCc1cc(O)cc(c1C(=O)O)OC
• InChI: InChI=1S/C17H18O5/c1-21-14-7-4-11(5-8-14)3-6-12-9-13(18)10-15(22-2)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)
• InChIKey: GAWSNXBLUNVZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid
• IUPAC Traditional name: 4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid
• Synonyms: Isonotholaenic acid

Database IDs

• PubChem SID: 162222224
• PubChem CID: 10017784
• Wikipedia Title: Isonotholaenic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.8789613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9222851
• LogD (pH = 7.4): 0.3223809
• Log P: 3.5482836
• Molar Refractivity: 82.5597 cm^3
• Polarizability: 31.434553 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true