4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid

C17H19ClN2O4 — CID 20538649

IUPAC4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C17H19ClN2O4/c1-3-17(4-2,16(22)23)14(21)15(20-10-9-19-11-20)24-13-7-5-12(18)6-8-13/h5-11,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyPFILJNAHOKUMIY-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.57
Rot. Bonds8

About 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid

4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid (PubChem CID 20538649) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
PubChem CID20538649
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C17H19ClN2O4/c1-3-17(4-2,16(22)23)14(21)15(20-10-9-19-11-20)24-13-7-5-12(18)6-8-13/h5-11,15H,3-4H2,1-2H3,(H,22,23)
InChIKeyPFILJNAHOKUMIY-UHFFFAOYSA-N
XLogP3.57
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
CID 54262414
1-(4-chlorophenoxy)-1-imidazol-1-yl-4,4-dimethylpentan-2-one
CID 122173815
[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
CID 23350041
4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid
CID 20538663
[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
CID 21319188
2-[4-(4-chlorophenyl)phenoxy]-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanone;hydrochloride
CID 131883283
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one;1-[(2-chlorophenyl)-diphenylmethyl]imidazole
CID 174936173
1-[1-(4-chlorophenoxy)butyl]imidazole
CID 70528757
(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
1-[4-chloro-1-(4-chlorophenoxy)-2-ethoxy-3,3-dimethylbutyl]imidazole
CID 23335433
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CID 57000012
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid (CID 20538649) is 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid is CCC(CC)(C(=O)O)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid?
The InChIKey is PFILJNAHOKUMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-3-17(4-2,16(22)23)14(21)15(20-10-9-19-11-20)24-13-7-5-12(18)6-8-13/h5-11,15H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid?
4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid has a molecular weight of 350.80 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid is sourced from PubChem (CID 20538649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).