ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate

C18H21ClN2O4 — CID 54262414

IUPACethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(CC)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C18H21ClN2O4/c1-4-18(3,17(23)24-5-2)15(22)16(21-11-10-20-12-21)25-14-8-6-13(19)7-9-14/h6-12,16H,4-5H2,1-3H3
InChIKeyREKTZSQCDWECNS-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.66
Rot. Bonds8

About ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate

ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate (PubChem CID 54262414) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
PubChem CID54262414
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Nameethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(CC)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C18H21ClN2O4/c1-4-18(3,17(23)24-5-2)15(22)16(21-11-10-20-12-21)25-14-8-6-13(19)7-9-14/h6-12,16H,4-5H2,1-3H3
InChIKeyREKTZSQCDWECNS-UHFFFAOYSA-N
XLogP3.66
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate (CID 54262414) is ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(CC)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate?
The InChIKey is REKTZSQCDWECNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-4-18(3,17(23)24-5-2)15(22)16(21-11-10-20-12-21)25-14-8-6-13(19)7-9-14/h6-12,16H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate?
ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate has a molecular weight of 364.83 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 54262414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).