4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 79231
• Molecular Formular: C15H15ClN2O4
• Molecular Mass: 322.7436
• Monoisotopic Mass: 322.07203465
• SMILES: N1C(=O)N/C(=C/c2ccc(cc2)OC(=O)C(CCl)(C)C)/C1=O
• Canonical SMILES: ClCC(C(=O)Oc1ccc(cc1)/C=C\1/NC(=O)NC1=O)(C)C
• InChI: InChI=1S/C15H15ClN2O4/c1-15(2,8-16)13(20)22-10-5-3-9(4-6-10)7-11-12(19)18-14(21)17-11/h3-7H,8H2,1-2H3,(H2,17,18,19,21)
• InChIKey: MAEGLESFZMJTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl 3-chloro-2,2-dimethylpropanoate
• Synonyms: 4-[(2,5-dioxotetrahydro-1H-imidazol-4-yliden)methyl]phenyl 3-chloro-2,2-dimethylpropanoate

Database IDs

• MDL Number: MFCD00828929
• PubChem SID: 162043994
• PubChem CID: 5708513

CALCULATED PROPERTIES

• Acid pKa: 8.229965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1573222
• LogD (pH = 7.4): 2.0989401
• Log P: 2.1581209
• Molar Refractivity: 81.388 cm^3
• Polarizability: 31.07599 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true