2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid

C13H11ClFNO4 — CID 79279200

IUPAC2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C13H11ClFNO4/c1-2-5-16(7-13(18)19)12(17)8-20-11-4-3-9(15)6-10(11)14/h1,3-4,6H,5,7-8H2,(H,18,19)
InChIKeyFGEYYSNHJZJQAL-UHFFFAOYSA-N
MW299.69 g/mol
LogP1.40
Rot. Bonds6

About 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid

2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 79279200) has the molecular formula C13H11ClFNO4 and a molecular weight of 299.69 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
PubChem CID79279200
Molecular FormulaC13H11ClFNO4
Molecular Weight299.69 g/mol
Exact Mass299.04
IUPAC Name2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C13H11ClFNO4/c1-2-5-16(7-13(18)19)12(17)8-20-11-4-3-9(15)6-10(11)14/h1,3-4,6H,5,7-8H2,(H,18,19)
InChIKeyFGEYYSNHJZJQAL-UHFFFAOYSA-N
XLogP1.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic 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-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79274065
2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79275280
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389
2-(2-chloro-4-fluorophenoxy)-N-methoxy-N-methylacetamide
CID 60652409
2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
CID 79271961
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid
CID 55097258
2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
CID 107433623
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid
CID 79271413
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
N-tert-butyl-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]acetamide
CID 18118150
2-(2-chloro-4-fluorophenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 112778718

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid (CID 79279200) is 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is FGEYYSNHJZJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO4/c1-2-5-16(7-13(18)19)12(17)8-20-11-4-3-9(15)6-10(11)14/h1,3-4,6H,5,7-8H2,(H,18,19).
What are the key properties of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 299.69 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79279200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).