(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione

C21H18Cl3NO2 — CID 7171145

IUPAC(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione
SMILESCC(C)(C)C1=C(Cl)C(=O)[C@@](Cl)(c2ccccc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3NO2/c1-20(2,3)17-16(23)18(26)21(24,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(22)10-12-15/h4-12H,1-3H3/t21-/m0/s1
InChIKeyDJKWFDAABPEIBS-NRFANRHFSA-N
MW422.74 g/mol
LogP5.89
Rot. Bonds2

About (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione

(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione (PubChem CID 7171145) has the molecular formula C21H18Cl3NO2 and a molecular weight of 422.74 g/mol. Its IUPAC name is (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione.

Molecular Properties

Compound Name(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione
PubChem CID7171145
Molecular FormulaC21H18Cl3NO2
Molecular Weight422.74 g/mol
Exact Mass421.04
IUPAC Name(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione
SMILESCC(C)(C)C1=C(Cl)C(=O)[C@@](Cl)(c2ccccc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3NO2/c1-20(2,3)17-16(23)18(26)21(24,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(22)10-12-15/h4-12H,1-3H3/t21-/m0/s1
InChIKeyDJKWFDAABPEIBS-NRFANRHFSA-N
XLogP5.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione
CID 1037183
3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-thiophen-2-ylpyridine-2,4-dione
CID 10837194
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 87951519
3-(4-chlorophenyl)-5-methyl-2,2-dioxo-5-phenyloxathiazolidin-4-one
CID 10088465
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(2S)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2323734
(2R)-5-(4-chlorophenyl)-6-(4-chlorophenyl)imino-2-phenyl-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
CID 2323733
(3R,3aR,6aS)-3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575805
1,3,3-triphenyl-4-sulfanylideneazetidin-2-one
CID 165357462
5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3733904

Frequently Asked Questions

What is the IUPAC name of (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione?
The IUPAC name of (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione (CID 7171145) is (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione.
What is the SMILES notation for (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione?
The canonical SMILES for (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione is CC(C)(C)C1=C(Cl)C(=O)[C@@](Cl)(c2ccccc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione?
The InChIKey is DJKWFDAABPEIBS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18Cl3NO2/c1-20(2,3)17-16(23)18(26)21(24,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(22)10-12-15/h4-12H,1-3H3/t21-/m0/s1.
What are the key properties of (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione?
(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione has a molecular weight of 422.74 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione is sourced from PubChem (CID 7171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).