ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate

C20H17ClN2O3 — CID 5298471

IUPACethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2C)cc1
InChIInChI=1S/C20H17ClN2O3/c1-3-26-20(25)15-6-10-17(11-7-15)23-13(2)22-18(19(23)24)12-14-4-8-16(21)9-5-14/h4-12H,3H2,1-2H3/b18-12-
InChIKeyJNLDVYXLLXSEEM-PDGQHHTCSA-N
MW368.82 g/mol
LogP4.32
Rot. Bonds4

About ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate

ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate (PubChem CID 5298471) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
PubChem CID5298471
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Nameethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2C)cc1
InChIInChI=1S/C20H17ClN2O3/c1-3-26-20(25)15-6-10-17(11-7-15)23-13(2)22-18(19(23)24)12-14-4-8-16(21)9-5-14/h4-12H,3H2,1-2H3/b18-12-
InChIKeyJNLDVYXLLXSEEM-PDGQHHTCSA-N
XLogP4.32
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate (CID 5298471) is ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2C)cc1.
What is the InChIKey of ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate?
The InChIKey is JNLDVYXLLXSEEM-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-3-26-20(25)15-6-10-17(11-7-15)23-13(2)22-18(19(23)24)12-14-4-8-16(21)9-5-14/h4-12H,3H2,1-2H3/b18-12-.
What are the key properties of ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate?
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate has a molecular weight of 368.82 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate is sourced from PubChem (CID 5298471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).