(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one

C15H10Cl5NO2 — CID 991918

IUPAC(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one
SMILESO=C(c1ccc(Cl)cc1Cl)[C@H](c1cccnc1)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H10Cl5NO2/c16-9-3-4-10(11(17)6-9)13(22)12(14(23)15(18,19)20)8-2-1-5-21-7-8/h1-7,12,14,23H/t12-,14-/m0/s1
InChIKeyRWHQUPKWBYNIJM-JSGCOSHPSA-N
MW413.52 g/mol
LogP5.09
Rot. Bonds4

About (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one

(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one (PubChem CID 991918) has the molecular formula C15H10Cl5NO2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one
PubChem CID991918
Molecular FormulaC15H10Cl5NO2
Molecular Weight413.52 g/mol
Exact Mass410.92
IUPAC Name(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one
SMILESO=C(c1ccc(Cl)cc1Cl)[C@H](c1cccnc1)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C15H10Cl5NO2/c16-9-3-4-10(11(17)6-9)13(22)12(14(23)15(18,19)20)8-2-1-5-21-7-8/h1-7,12,14,23H/t12-,14-/m0/s1
InChIKeyRWHQUPKWBYNIJM-JSGCOSHPSA-N
XLogP5.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one
CID 57282493
2-chloro-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 81236882
2-bromo-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 87217528
2,4-dichloro-N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]benzamide
CID 51193025
1-(2,4-dichlorophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62052399
2-(2,4-dichlorophenoxy)-2-phenyl-1-pyridin-3-ylethanone
CID 86157650
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
N-[(Z)-1-(2,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6073439
4-chloro-2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43396829
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
(3,5-dichlorophenyl)-pyridin-3-ylmethanol
CID 63900537

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one?
The IUPAC name of (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one (CID 991918) is (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one.
What is the SMILES notation for (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one?
The canonical SMILES for (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one is O=C(c1ccc(Cl)cc1Cl)[C@H](c1cccnc1)[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one?
The InChIKey is RWHQUPKWBYNIJM-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H10Cl5NO2/c16-9-3-4-10(11(17)6-9)13(22)12(14(23)15(18,19)20)8-2-1-5-21-7-8/h1-7,12,14,23H/t12-,14-/m0/s1.
What are the key properties of (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one?
(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one has a molecular weight of 413.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 991918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).