(Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one

C10H7Cl4NO2 — CID 872088

IUPAC(Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl4NO2/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14/h1-4,16H,15H2/b9-4-
InChIKeyVKHQIJDIKYMENF-WTKPLQERSA-N
MW314.98 g/mol
LogP3.44
Rot. Bonds2

About (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one

(Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one (PubChem CID 872088) has the molecular formula C10H7Cl4NO2 and a molecular weight of 314.98 g/mol. Its IUPAC name is (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one
PubChem CID872088
Molecular FormulaC10H7Cl4NO2
Molecular Weight314.98 g/mol
Exact Mass312.92
IUPAC Name(Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one
SMILESN/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl4NO2/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14/h1-4,16H,15H2/b9-4-
InChIKeyVKHQIJDIKYMENF-WTKPLQERSA-N
XLogP3.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.98
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one?
The IUPAC name of (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one (CID 872088) is (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one is N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl.
What is the InChIKey of (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one?
The InChIKey is VKHQIJDIKYMENF-WTKPLQERSA-N. The full InChI is InChI=1S/C10H7Cl4NO2/c11-5-1-2-7(16)6(3-5)8(17)4-9(15)10(12,13)14/h1-4,16H,15H2/b9-4-.
What are the key properties of (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one?
(Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one has a molecular weight of 314.98 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)but-2-en-1-one is sourced from PubChem (CID 872088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).