2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate

C16H17Cl3O4 — CID 101459187

IUPAC2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate
SMILESCCOC(C)/C(C(=O)OCC(Cl)(Cl)Cl)=C1/OCc2ccccc21
InChIInChI=1S/C16H17Cl3O4/c1-3-21-10(2)13(15(20)23-9-16(17,18)19)14-12-7-5-4-6-11(12)8-22-14/h4-7,10H,3,8-9H2,1-2H3/b14-13-
InChIKeyUSKWUNKMMQUQOO-YPKPFQOOSA-N
MW379.67 g/mol
LogP4.27
Rot. Bonds5

About 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate

2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate (PubChem CID 101459187) has the molecular formula C16H17Cl3O4 and a molecular weight of 379.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate
PubChem CID101459187
Molecular FormulaC16H17Cl3O4
Molecular Weight379.67 g/mol
Exact Mass378.02
IUPAC Name2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate
SMILESCCOC(C)/C(C(=O)OCC(Cl)(Cl)Cl)=C1/OCc2ccccc21
InChIInChI=1S/C16H17Cl3O4/c1-3-21-10(2)13(15(20)23-9-16(17,18)19)14-12-7-5-4-6-11(12)8-22-14/h4-7,10H,3,8-9H2,1-2H3/b14-13-
InChIKeyUSKWUNKMMQUQOO-YPKPFQOOSA-N
XLogP4.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate?
The IUPAC name of 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate (CID 101459187) is 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate is CCOC(C)/C(C(=O)OCC(Cl)(Cl)Cl)=C1/OCc2ccccc21.
What is the InChIKey of 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate?
The InChIKey is USKWUNKMMQUQOO-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H17Cl3O4/c1-3-21-10(2)13(15(20)23-9-16(17,18)19)14-12-7-5-4-6-11(12)8-22-14/h4-7,10H,3,8-9H2,1-2H3/b14-13-.
What are the key properties of 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate?
2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate has a molecular weight of 379.67 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2Z)-2-(3H-2-benzofuran-1-ylidene)-3-ethoxybutanoate is sourced from PubChem (CID 101459187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).