2-(6-methoxy-2,3-dihydro-1H-phenalen-1-yl)benzoic acid

• ChemBase ID: 167701
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1ccc2c3c1C(CCc3ccc2OC)c1c(cccc1)C(=O)O
• Canonical SMILES: COc1ccc2c3c1cccc3C(CC2)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H18O3/c1-24-19-12-10-13-9-11-15(16-7-4-8-18(19)20(13)16)14-5-2-3-6-17(14)21(22)23/h2-8,10,12,15H,9,11H2,1H3,(H,22,23)
• InChIKey: LIRQYYRHJLQCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2,3-dihydro-1H-phenalen-1-yl)benzoic acid
• IUPAC Traditional name: 2-(6-methoxy-2,3-dihydro-1H-phenalen-1-yl)benzoic acid
• Synonyms: 2-(2,3-Dihydro-7-methoxy-1H-phenalen-1-yl)-benzoic Acid

Database IDs

• PubChem SID: 162261834
• PubChem CID: 71316192

CALCULATED PROPERTIES

• Acid pKa: 3.982319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3646786
• LogD (pH = 7.4): 1.7220194
• Log P: 4.891143
• Molar Refractivity: 93.7524 cm^3
• Polarizability: 36.934338 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid