2-benzyl-3,9-dihydroxy-1H-phenalen-1-one

• ChemBase ID: 83609
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: O=C1C(=C(c2c3c1c(ccc3ccc2)O)O)Cc1ccccc1
• Canonical SMILES: OC1=C(Cc2ccccc2)C(=O)c2c3c1cccc3ccc2O
• InChI: InChI=1S/C20H14O3/c21-16-10-9-13-7-4-8-14-17(13)18(16)20(23)15(19(14)22)11-12-5-2-1-3-6-12/h1-10,21-22H,11H2
• InChIKey: VXCOOYTTWJLFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-3,9-dihydroxy-1H-phenalen-1-one
• IUPAC Traditional name: 2-benzyl-3,9-dihydroxyphenalen-1-one
• Synonyms: 2-benzyl-3,9-dihydroxy-1H-phenalen-1-one

Database IDs

• MDL Number: MFCD00102228
• PubChem SID: 162070726
• PubChem CID: 2780600

CALCULATED PROPERTIES

• Acid pKa: 7.565342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4696527
• LogD (pH = 7.4): 4.2475553
• Log P: 4.473367
• Molar Refractivity: 90.1955 cm^3
• Polarizability: 35.209557 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true