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

• ChemBase ID: 128670
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: COc1ccc(cc1)CCc1cc(cc(c1C(=O)O)O)OC
• Canonical SMILES: COc1ccc(cc1)CCc1cc(OC)cc(c1C(=O)O)O
• InChI: InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20)
• InChIKey: QTSHPXKETKYZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72578-97-3
• PubChem SID: 162222977
• PubChem CID: 3085829
• Wikipedia Title: Notholaenic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9267926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6694736
• LogD (pH = 7.4): 0.71562004
• Log P: 4.1982837
• Molar Refractivity: 82.5597 cm^3
• Polarizability: 31.434523 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149–150 °C