5-[chloro(phenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 85133
• Molecular Formular: C23H15ClN2O3
• Molecular Mass: 402.8298
• Monoisotopic Mass: 402.07712003
• SMILES: N1(c2ccccc2)C(=O)N(c2ccccc2)C(=O)/C(=C(/c2ccccc2)\Cl)/C1=O
• Canonical SMILES: Cl/C(=C/1\C(=O)N(c2ccccc2)C(=O)N(C1=O)c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C23H15ClN2O3/c24-20(16-10-4-1-5-11-16)19-21(27)25(17-12-6-2-7-13-17)23(29)26(22(19)28)18-14-8-3-9-15-18/h1-15H
• InChIKey: OKDLUFIBIISKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[chloro(phenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[chloro(phenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5-[chloro(phenyl)methylidene]-1,3-diphenylhexahydropyrimidine-2,4,6-trione

Database IDs

• MDL Number: MFCD00831916
• PubChem SID: 162072249
• PubChem CID: 2785935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7007356
• LogD (pH = 7.4): 4.7007356
• Log P: 4.7007356
• Molar Refractivity: 110.186 cm^3
• Polarizability: 42.105465 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true