2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid

C13H11Cl2NO4 — CID 79274065

IUPAC2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11Cl2NO4/c1-2-5-16(7-13(18)19)12(17)8-20-11-6-9(14)3-4-10(11)15/h1,3-4,6H,5,7-8H2,(H,18,19)
InChIKeyCUWGFMOXQHWUEI-UHFFFAOYSA-N
MW316.14 g/mol
LogP1.92
Rot. Bonds6

About 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid

2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 79274065) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
PubChem CID79274065
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11Cl2NO4/c1-2-5-16(7-13(18)19)12(17)8-20-11-6-9(14)3-4-10(11)15/h1,3-4,6H,5,7-8H2,(H,18,19)
InChIKeyCUWGFMOXQHWUEI-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79275280
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79279200
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389
2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid
CID 79271413
2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
CID 79271961
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]acetate
CID 61021135
2-(2,5-dichlorophenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60703186
2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
CID 62626399
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242
2-[[2-(2-chloro-5-methylphenoxy)acetyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655334
2-(4-chlorophenoxy)-N-ethyl-N-prop-2-ynylacetamide
CID 78970690
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid (CID 79274065) is 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is CUWGFMOXQHWUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c1-2-5-16(7-13(18)19)12(17)8-20-11-6-9(14)3-4-10(11)15/h1,3-4,6H,5,7-8H2,(H,18,19).
What are the key properties of 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 316.14 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).