2-chloro-2-phenyl-2,3-dihydro-1H-phenalene-1,3-dione

• ChemBase ID: 83605
• Molecular Formular: C19H11ClO2
• Molecular Mass: 306.74244
• Monoisotopic Mass: 306.04475727
• SMILES: O=C1C(c2ccccc2)(C(=O)c2cccc3cccc1c23)Cl
• Canonical SMILES: O=C1c2cccc3c2c(C(=O)C1(Cl)c1ccccc1)ccc3
• InChI: InChI=1S/C19H11ClO2/c20-19(13-8-2-1-3-9-13)17(21)14-10-4-6-12-7-5-11-15(16(12)14)18(19)22/h1-11H
• InChIKey: NKMRLBRDWQLSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-phenyl-2,3-dihydro-1H-phenalene-1,3-dione
• IUPAC Traditional name: 2-chloro-2-phenylphenalene-1,3-dione
• Synonyms: 2-chloro-2-phenyl-1H-phenalene-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00100715
• PubChem SID: 162070722
• PubChem CID: 2780593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.633456
• LogD (pH = 7.4): 4.633456
• Log P: 4.633456
• Molar Refractivity: 85.9807 cm^3
• Polarizability: 34.160538 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true