(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate

C13H13Cl2NO4 — CID 70373402

IUPAC(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate
SMILESC=C(C)C(OC(=O)COc1ccc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C13H13Cl2NO4/c1-7(2)12(13(16)18)20-11(17)6-19-10-4-3-8(14)5-9(10)15/h3-5,12H,1,6H2,2H3,(H2,16,18)
InChIKeyFILXRUYJSLHTDV-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.35
Rot. Bonds6

About (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate

(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate (PubChem CID 70373402) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate
PubChem CID70373402
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate
SMILESC=C(C)C(OC(=O)COc1ccc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C13H13Cl2NO4/c1-7(2)12(13(16)18)20-11(17)6-19-10-4-3-8(14)5-9(10)15/h3-5,12H,1,6H2,2H3,(H2,16,18)
InChIKeyFILXRUYJSLHTDV-UHFFFAOYSA-N
XLogP2.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
1-aminopropan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 16656830
[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 98005192
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
but-3-enyl 2-(2,4-dichlorophenoxy)acetate
CID 57097632
(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate
CID 2195214
1-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
ethyl (3Z,5E)-4-acetamido-2-[2-(2,4-dichlorophenoxy)acetyl]oxy-3-methylhepta-3,5-dienoate
CID 88615604

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate (CID 70373402) is (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate is C=C(C)C(OC(=O)COc1ccc(Cl)cc1Cl)C(N)=O.
What is the InChIKey of (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is FILXRUYJSLHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-7(2)12(13(16)18)20-11(17)6-19-10-4-3-8(14)5-9(10)15/h3-5,12H,1,6H2,2H3,(H2,16,18).
What are the key properties of (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate?
(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 318.16 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 70373402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).