(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid

C8H9Cl4NO4 — CID 88661573

IUPAC(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
SMILESC/C(=C\Cl)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H9Cl4NO4/c1-4(2-9)5(6(14)15)13-7(16)17-3-8(10,11)12/h2,5H,3H2,1H3,(H,13,16)(H,14,15)/b4-2+
InChIKeyJDKVJMNSPDKIIP-DUXPYHPUSA-N
MW324.98 g/mol
LogP2.68
Rot. Bonds4

About (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid

(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid (PubChem CID 88661573) has the molecular formula C8H9Cl4NO4 and a molecular weight of 324.98 g/mol. Its IUPAC name is (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
PubChem CID88661573
Molecular FormulaC8H9Cl4NO4
Molecular Weight324.98 g/mol
Exact Mass322.93
IUPAC Name(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
SMILESC/C(=C\Cl)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H9Cl4NO4/c1-4(2-9)5(6(14)15)13-7(16)17-3-8(10,11)12/h2,5H,3H2,1H3,(H,13,16)(H,14,15)/b4-2+
InChIKeyJDKVJMNSPDKIIP-DUXPYHPUSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.98
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
The IUPAC name of (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid (CID 88661573) is (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid.
What is the SMILES notation for (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
The canonical SMILES for (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid is C/C(=C\Cl)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
The InChIKey is JDKVJMNSPDKIIP-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H9Cl4NO4/c1-4(2-9)5(6(14)15)13-7(16)17-3-8(10,11)12/h2,5H,3H2,1H3,(H,13,16)(H,14,15)/b4-2+.
What are the key properties of (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid?
(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid has a molecular weight of 324.98 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid is sourced from PubChem (CID 88661573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).