2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid

C13H13Cl3N2O3 — CID 79269937

IUPAC2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3N2O3/c1-2-3-18(7-13(20)21)6-12(19)17-11-5-9(15)8(14)4-10(11)16/h2,4-5H,1,3,6-7H2,(H,17,19)(H,20,21)
InChIKeyFFELHYRPVMMYDF-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.16
Rot. Bonds7

About 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid

2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid (PubChem CID 79269937) has the molecular formula C13H13Cl3N2O3 and a molecular weight of 351.62 g/mol. Its IUPAC name is 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid
PubChem CID79269937
Molecular FormulaC13H13Cl3N2O3
Molecular Weight351.62 g/mol
Exact Mass350.00
IUPAC Name2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3N2O3/c1-2-3-18(7-13(20)21)6-12(19)17-11-5-9(15)8(14)4-10(11)16/h2,4-5H,1,3,6-7H2,(H,17,19)(H,20,21)
InChIKeyFFELHYRPVMMYDF-UHFFFAOYSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275847
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277217
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
CID 43442478
N-(4-bromo-2-chlorophenyl)-2-[2-hydroxyethyl(prop-2-enyl)amino]acetamide
CID 111423143
2-[cyclopropylmethyl(ethyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 86946248
2-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 115631959
2-[bis(prop-2-enyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 54818050
2-[[2-(2-acetylhydrazinyl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276331
N,N-bis(prop-2-enyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816391
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
CID 79277483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid (CID 79269937) is 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid?
The InChIKey is FFELHYRPVMMYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O3/c1-2-3-18(7-13(20)21)6-12(19)17-11-5-9(15)8(14)4-10(11)16/h2,4-5H,1,3,6-7H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid?
2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid has a molecular weight of 351.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79269937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).