4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one

C10H7Cl4NO2 — CID 7313162

IUPAC4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one
SMILES[H]/N=C(/CC(=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/h1-3,15-16H,4H2/b15-9-
InChIKeyHSJDAAMMZAISIB-DHDCSXOGSA-N
MW314.98 g/mol
LogP4.01
Rot. Bonds3

About 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one

4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one (PubChem CID 7313162) has the molecular formula C10H7Cl4NO2 and a molecular weight of 314.98 g/mol. Its IUPAC name is 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one.

Molecular Properties

Compound Name4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one
PubChem CID7313162
Molecular FormulaC10H7Cl4NO2
Molecular Weight314.98 g/mol
Exact Mass312.92
IUPAC Name4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one
SMILES[H]/N=C(/CC(=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/h1-3,15-16H,4H2/b15-9-
InChIKeyHSJDAAMMZAISIB-DHDCSXOGSA-N
XLogP4.01
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.98
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
CID 7279412
1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 4530933
ethyl 2-(5-chloro-2-hydroxyphenyl)-2-iminoacetate
CID 169171167
1-(5-chloro-2-hydroxyphenyl)-3-(3-fluorophenyl)propane-1,3-dione
CID 776185
1-(5-chloro-2-hydroxyphenyl)-3-(dimethylamino)propan-1-one
CID 12572233
5-chloro-2-hydroxybenzenecarbothioic S-acid;zinc
CID 88741905
5-chloro-2-hydroxy-N-sulfanylbenzamide
CID 130240285
6-bromo-1-(5-chloro-2-hydroxyphenyl)hexan-1-one
CID 18931145
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
CID 18931140
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
2-[(5-chloro-2-hydroxybenzoyl)amino]acetic acid
CID 15858288

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one?
The IUPAC name of 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one (CID 7313162) is 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one.
What is the SMILES notation for 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one?
The canonical SMILES for 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one is [H]/N=C(/CC(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one?
The InChIKey is HSJDAAMMZAISIB-DHDCSXOGSA-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/h1-3,15-16H,4H2/b15-9-.
What are the key properties of 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one?
4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one has a molecular weight of 314.98 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-1-(5-chloro-2-hydroxyphenyl)-3-iminobutan-1-one is sourced from PubChem (CID 7313162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).