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675576-98-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:798349 http://www.chembase.cn/molecule-798349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
675576-98-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10972 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10972 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.23514  H Acceptors
H Donor LogD (pH = 5.5) 5.166468 
LogD (pH = 7.4) 5.1725135  Log P 5.1725917 
Molar Refractivity 154.1574 cm3 Polarizability 59.535114 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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