4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one

• ChemBase ID: 798349
• Molecular Formular: C30H30Cl2N4O4
• Molecular Mass: 581.4896
• Monoisotopic Mass: 580.16441082
• SMILES: C1(=O)CN(CCN1)C(=O)N1C(=N[C@H]([C@H]1c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1c(cc(cc1)OC)OC(C)C
• Canonical SMILES: COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
• InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• Synonyms: 4-(((4s,5r)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-(4-methoxy-2-(1-methylethoxy)phenyl)-1h-imidazol-1-yl)carbonyl)-2-piperazinone

Database IDs

• CAS Number: 675576-98-4

CALCULATED PROPERTIES

• Acid pKa: 13.23514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.166468
• LogD (pH = 7.4): 5.1725135
• Log P: 5.1725917
• Molar Refractivity: 154.1574 cm^3
• Polarizability: 59.535114 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%