bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine

C36H46N6O8 — CID 6447286

IUPACbis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine
SMILESC1CNCCN1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1
InChIInChI=1S/2C16H18N2O4.C4H10N2/c2*1-11-17-14(10-12-5-7-13(22-2)8-6-12)16(21)18(11)9-3-4-15(19)20;1-2-6-4-3-5-1/h2*5-8,10H,3-4,9H2,1-2H3,(H,19,20);5-6H,1-4H2/b2*14-10+;
InChIKeyJWFKYLJIHFOCDN-XGNDVENUSA-N
MW690.80 g/mol
LogP3.50
Rot. Bonds12

About bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine

bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine (PubChem CID 6447286) has the molecular formula C36H46N6O8 and a molecular weight of 690.80 g/mol. Its IUPAC name is bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine.

Molecular Properties

Compound Namebis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine
PubChem CID6447286
Molecular FormulaC36H46N6O8
Molecular Weight690.80 g/mol
Exact Mass690.34
IUPAC Namebis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine
SMILESC1CNCCN1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1
InChIInChI=1S/2C16H18N2O4.C4H10N2/c2*1-11-17-14(10-12-5-7-13(22-2)8-6-12)16(21)18(11)9-3-4-15(19)20;1-2-6-4-3-5-1/h2*5-8,10H,3-4,9H2,1-2H3,(H,19,20);5-6H,1-4H2/b2*14-10+;
InChIKeyJWFKYLJIHFOCDN-XGNDVENUSA-N
XLogP3.50
TPSA182.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447285
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
CID 102017980
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874701
(5Z)-2-(2-bromophenyl)-3-[6-[(4E)-2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 6223611
2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874714
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
CID 134824256
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393439
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093

Frequently Asked Questions

What is the IUPAC name of bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
The IUPAC name of bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine (CID 6447286) is bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine.
What is the SMILES notation for bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
The canonical SMILES for bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine is C1CNCCN1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1.
What is the InChIKey of bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
The InChIKey is JWFKYLJIHFOCDN-XGNDVENUSA-N. The full InChI is InChI=1S/2C16H18N2O4.C4H10N2/c2*1-11-17-14(10-12-5-7-13(22-2)8-6-12)16(21)18(11)9-3-4-15(19)20;1-2-6-4-3-5-1/h2*5-8,10H,3-4,9H2,1-2H3,(H,19,20);5-6H,1-4H2/b2*14-10+;.
What are the key properties of bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine has a molecular weight of 690.80 g/mol, XLogP of 3.50, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine is sourced from PubChem (CID 6447286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).