2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one

C15H12Cl4N2O — CID 154128737

IUPAC2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one
SMILESCC(C(=O)C(C)c1c(Cl)cncc1Cl)c1c(Cl)cncc1Cl
InChIInChI=1S/C15H12Cl4N2O/c1-7(13-9(16)3-20-4-10(13)17)15(22)8(2)14-11(18)5-21-6-12(14)19/h3-8H,1-2H3
InChIKeyWUMBNKPGRMEGIX-UHFFFAOYSA-N
MW378.09 g/mol
LogP5.57
Rot. Bonds4

About 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one

2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one (PubChem CID 154128737) has the molecular formula C15H12Cl4N2O and a molecular weight of 378.09 g/mol. Its IUPAC name is 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one
PubChem CID154128737
Molecular FormulaC15H12Cl4N2O
Molecular Weight378.09 g/mol
Exact Mass375.97
IUPAC Name2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one
SMILESCC(C(=O)C(C)c1c(Cl)cncc1Cl)c1c(Cl)cncc1Cl
InChIInChI=1S/C15H12Cl4N2O/c1-7(13-9(16)3-20-4-10(13)17)15(22)8(2)14-11(18)5-21-6-12(14)19/h3-8H,1-2H3
InChIKeyWUMBNKPGRMEGIX-UHFFFAOYSA-N
XLogP5.57
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.09
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3,5-dichloro-4-pyridinyl)-N-methylethanamine
CID 130667466
(2S)-2-(3,5-dichloro-4-pyridinyl)propane-1-sulfonic acid
CID 172759726
methyl (2S)-2-amino-2-(3,5-dichloro-4-pyridinyl)acetate;hydrochloride
CID 171204681
3,5-dichloro-4-[(1R)-1-methoxyethyl]pyridine
CID 167156090
3,5-dichloro-4-(1-methoxyethyl)pyridine
CID 145231321
(1R)-1-(3,5-dichloro-4-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171204661
1-(5-chloro-4-methyl-3-pyridinyl)-2-methylpropan-1-one
CID 112713085
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
3,5-dichloro-4-(1-phenylethyl)pyridine
CID 171475417
1-(3,5-dichloro-4-pyridinyl)-2-(methylamino)ethanol
CID 84686359
N-(3,5-dichloro-4-pyridinyl)-N-hydroxyacetamide
CID 90969998
N-[(3,5-dichloro-4-pyridinyl)methyl]propanamide
CID 69277487

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one?
The IUPAC name of 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one (CID 154128737) is 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one?
The canonical SMILES for 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one is CC(C(=O)C(C)c1c(Cl)cncc1Cl)c1c(Cl)cncc1Cl.
What is the InChIKey of 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one?
The InChIKey is WUMBNKPGRMEGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N2O/c1-7(13-9(16)3-20-4-10(13)17)15(22)8(2)14-11(18)5-21-6-12(14)19/h3-8H,1-2H3.
What are the key properties of 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one?
2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one has a molecular weight of 378.09 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,5-dichloro-4-pyridinyl)pentan-3-one is sourced from PubChem (CID 154128737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).