10-[(4-hydroxyphenyl)methylidene]-9,10-dihydroanthracen-9-one

• ChemBase ID: 57453
• Molecular Formular: C21H14O2
• Molecular Mass: 298.33466
• Monoisotopic Mass: 298.09937969
• SMILES: c1ccc2c(c1)C(=O)c1c(/C/2=C/c2ccc(cc2)O)cccc1
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\c2ccccc2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H14O2/c22-15-11-9-14(10-12-15)13-20-16-5-1-3-7-18(16)21(23)19-8-4-2-6-17(19)20/h1-13,22H
• InChIKey: ZIVKLZVCDDETHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(4-hydroxyphenyl)methylidene]-9,10-dihydroanthracen-9-one
• IUPAC Traditional name: 10-[(4-hydroxyphenyl)methylidene]anthracen-9-one
• Synonyms: 10-(4-Hydroxybenzylidene)anthracen-9(10H)-one

Database IDs

• MDL Number: MFCD01545464
• PubChem SID: 162062216
• PubChem CID: 1206192

CALCULATED PROPERTIES

• Acid pKa: 9.032014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9287004
• LogD (pH = 7.4): 4.9188695
• Log P: 4.9288273
• Molar Refractivity: 101.5639 cm^3
• Polarizability: 35.08014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds