4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid

C15H15FN2O4 — CID 20538663

IUPAC4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(=O)C(Oc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C15H15FN2O4/c1-15(2,14(20)21)12(19)13(18-8-7-17-9-18)22-11-5-3-10(16)4-6-11/h3-9,13H,1-2H3,(H,20,21)
InChIKeyLCWDHNKTFCYTGA-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.28
Rot. Bonds6

About 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid

4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid (PubChem CID 20538663) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid
PubChem CID20538663
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(=O)C(Oc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C15H15FN2O4/c1-15(2,14(20)21)12(19)13(18-8-7-17-9-18)22-11-5-3-10(16)4-6-11/h3-9,13H,1-2H3,(H,20,21)
InChIKeyLCWDHNKTFCYTGA-UHFFFAOYSA-N
XLogP2.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.28
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

4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
CID 20538649
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
ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
CID 54262414
[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
CID 21319188
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one;1-[(2-chlorophenyl)-diphenylmethyl]imidazole
CID 174936173
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol
CID 13322910
2-[4-(4-chlorophenyl)phenoxy]-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanone;hydrochloride
CID 131883283
[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
CID 21320017
2-(4-fluorophenoxy)propanoic acid
CID 3872140
1-(2,4-dichlorophenyl)-2-(4-fluoro-2-methylphenoxy)-2-imidazol-1-ylethanone
CID 154393473
2-(4-fluorophenoxy)-1-imidazol-1-ylethanone
CID 82114299

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid?
The IUPAC name of 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid (CID 20538663) is 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid?
The canonical SMILES for 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid is CC(C)(C(=O)O)C(=O)C(Oc1ccc(F)cc1)n1ccnc1.
What is the InChIKey of 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid?
The InChIKey is LCWDHNKTFCYTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-15(2,14(20)21)12(19)13(18-8-7-17-9-18)22-11-5-3-10(16)4-6-11/h3-9,13H,1-2H3,(H,20,21).
What are the key properties of 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid?
4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid has a molecular weight of 306.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid is sourced from PubChem (CID 20538663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).