(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione

C21H18Cl2FNO2 — CID 1037183

IUPAC(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione
SMILESCC(C)(C)C1=C(Cl)C(=O)[C@](Cl)(c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FNO2/c1-20(2,3)17-16(22)18(26)21(23,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(24)10-12-15/h4-12H,1-3H3/t21-/m1/s1
InChIKeySXXVIMBMAIIDIV-OAQYLSRUSA-N
MW406.28 g/mol
LogP5.37
Rot. Bonds2

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

(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione (PubChem CID 1037183) has the molecular formula C21H18Cl2FNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione.

Molecular Properties

Compound Name(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione
PubChem CID1037183
Molecular FormulaC21H18Cl2FNO2
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione
SMILESCC(C)(C)C1=C(Cl)C(=O)[C@](Cl)(c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FNO2/c1-20(2,3)17-16(22)18(26)21(23,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(24)10-12-15/h4-12H,1-3H3/t21-/m1/s1
InChIKeySXXVIMBMAIIDIV-OAQYLSRUSA-N
XLogP5.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione?
The IUPAC name of (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione (CID 1037183) is (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione.
What is the SMILES notation for (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione?
The canonical SMILES for (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione is CC(C)(C)C1=C(Cl)C(=O)[C@](Cl)(c2ccccc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione?
The InChIKey is SXXVIMBMAIIDIV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18Cl2FNO2/c1-20(2,3)17-16(22)18(26)21(23,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(24)10-12-15/h4-12H,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione?
(3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione has a molecular weight of 406.28 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-tert-butyl-3,5-dichloro-1-(4-fluorophenyl)-3-phenylpyridine-2,4-dione is sourced from PubChem (CID 1037183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).