methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate

C20H23N3O4 — CID 135490759

IUPACmethyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate
SMILESCOC(=O)CC/C(O)=C1/C(=O)CCC/C1=N\CCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N3O4/c1-27-19(26)10-9-17(25)20-15(7-4-8-16(20)24)21-12-11-18-22-13-5-2-3-6-14(13)23-18/h2-3,5-6,25H,4,7-12H2,1H3,(H,22,23)/b20-17-,21-15+
InChIKeyYLXWJBOVUHUFFR-KEYUZUICSA-N
MW369.42 g/mol
LogP3.06
Rot. Bonds6

About methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate

methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate (PubChem CID 135490759) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate
PubChem CID135490759
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate
SMILESCOC(=O)CC/C(O)=C1/C(=O)CCC/C1=N\CCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N3O4/c1-27-19(26)10-9-17(25)20-15(7-4-8-16(20)24)21-12-11-18-22-13-5-2-3-6-14(13)23-18/h2-3,5-6,25H,4,7-12H2,1H3,(H,22,23)/b20-17-,21-15+
InChIKeyYLXWJBOVUHUFFR-KEYUZUICSA-N
XLogP3.06
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
methyl 2-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]acetate
CID 61456840
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 42937953
methyl 2-(1H-benzimidazol-2-ylmethylsulfamoyl)acetate
CID 78991650
cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one
CID 7305776
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1H-benzimidazole
CID 66737942
methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
CID 78991617

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate?
The IUPAC name of methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate (CID 135490759) is methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate.
What is the SMILES notation for methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate?
The canonical SMILES for methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate is COC(=O)CC/C(O)=C1/C(=O)CCC/C1=N\CCc1nc2ccccc2[nH]1.
What is the InChIKey of methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate?
The InChIKey is YLXWJBOVUHUFFR-KEYUZUICSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-19(26)10-9-17(25)20-15(7-4-8-16(20)24)21-12-11-18-22-13-5-2-3-6-14(13)23-18/h2-3,5-6,25H,4,7-12H2,1H3,(H,22,23)/b20-17-,21-15+.
What are the key properties of methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate?
methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate has a molecular weight of 369.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate is sourced from PubChem (CID 135490759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).