2-chloro-2-ethyl-4-hydroxy-2,3-dihydro-1H-phenalene-1,3-dione

• ChemBase ID: 83604
• Molecular Formular: C15H11ClO3
• Molecular Mass: 274.69904
• Monoisotopic Mass: 274.03967189
• SMILES: O=C1C(C(=O)c2c3c1c(ccc3ccc2)O)(Cl)CC
• Canonical SMILES: CCC1(Cl)C(=O)c2cccc3c2c(C1=O)c(O)cc3
• InChI: InChI=1S/C15H11ClO3/c1-2-15(16)13(18)9-5-3-4-8-6-7-10(17)12(11(8)9)14(15)19/h3-7,17H,2H2,1H3
• InChIKey: PKGLTOJDTPSMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-ethyl-4-hydroxy-2,3-dihydro-1H-phenalene-1,3-dione
• IUPAC Traditional name: 2-chloro-2-ethyl-4-hydroxyphenalene-1,3-dione
• Synonyms: 2-chloro-2-ethyl-4-hydroxy-2,3-dihydro-1H-phenalene-1,3-dione

Database IDs

• MDL Number: MFCD00100714
• PubChem SID: 162070721
• PubChem CID: 2780591

CALCULATED PROPERTIES

• Molar Refractivity: 72.6216 cm^3
• Polarizability: 28.843855 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.169398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.134656
• LogD (pH = 7.4): 4.1274815
• Log P: 4.134748