2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid

C13H14Cl3NO4 — CID 61013284

IUPAC2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4/c1-2-3-17(6-13(19)20)12(18)7-21-11-5-9(15)8(14)4-10(11)16/h4-5H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyNDHRSCDYGIXMCV-UHFFFAOYSA-N
MW354.62 g/mol
LogP3.35
Rot. Bonds7

About 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid

2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid (PubChem CID 61013284) has the molecular formula C13H14Cl3NO4 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid
PubChem CID61013284
Molecular FormulaC13H14Cl3NO4
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Name2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4/c1-2-3-17(6-13(19)20)12(18)7-21-11-5-9(15)8(14)4-10(11)16/h4-5H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyNDHRSCDYGIXMCV-UHFFFAOYSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-bromophenoxy)acetyl]-propylamino]acetic acid
CID 120519580
2-[[2-(2-hydroxyphenoxy)acetyl]-propylamino]acetic acid
CID 54898573
ethyl 2-[2-methoxyethyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetate
CID 55725983
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]-propylamino]acetate
CID 112843696
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389
N-(2-hydroxyethyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
CID 60652730
2-(2,5-dichlorophenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60703186
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
2-[[2-(2-chloro-5-methylphenoxy)acetyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655334
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55315903
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]-propylamino]acetic acid
CID 61007679
2-[2-(dipropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 61379186

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid (CID 61013284) is 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid is CCCN(CC(=O)O)C(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid?
The InChIKey is NDHRSCDYGIXMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4/c1-2-3-17(6-13(19)20)12(18)7-21-11-5-9(15)8(14)4-10(11)16/h4-5H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid?
2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid has a molecular weight of 354.62 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[2-(2,4,5-trichlorophenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 61013284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).