2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid

C16H14FNO4 — CID 18614062

IUPAC2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c1-9-7-12(18-15(19)16(20)21)8-10(2)14(9)22-13-5-3-11(17)4-6-13/h3-8H,1-2H3,(H,18,19)(H,20,21)
InChIKeyNMPFRBSCTNYGPO-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.26
Rot. Bonds3

About 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 18614062) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID18614062
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c1-9-7-12(18-15(19)16(20)21)8-10(2)14(9)22-13-5-3-11(17)4-6-13/h3-8H,1-2H3,(H,18,19)(H,20,21)
InChIKeyNMPFRBSCTNYGPO-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid
CID 70027980
2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10274703
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
4-(4-fluorophenoxy)-3,5-dimethylaniline
CID 91671802
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
CID 10182059
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
2-[4-[3-(3,3-dimethylpiperidine-1-carbonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614280
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614239
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid (CID 18614062) is 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is NMPFRBSCTNYGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-9-7-12(18-15(19)16(20)21)8-10(2)14(9)22-13-5-3-11(17)4-6-13/h3-8H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 303.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).