4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C19H17Cl2FN4O3 — CID 15574982

IUPAC4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(Cl)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C19H17Cl2FN4O3/c1-19(2,9-28-17-15(21)7-12(20)8-24-17)16(27)18(26-11-23-10-25-26)29-14-5-3-13(22)4-6-14/h3-8,10-11,18H,9H2,1-2H3
InChIKeyHXMXOSVJGQMRJZ-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.37
Rot. Bonds8

About 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 15574982) has the molecular formula C19H17Cl2FN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID15574982
Molecular FormulaC19H17Cl2FN4O3
Molecular Weight439.27 g/mol
Exact Mass438.07
IUPAC Name4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(Cl)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C19H17Cl2FN4O3/c1-19(2,9-28-17-15(21)7-12(20)8-24-17)16(27)18(26-11-23-10-25-26)29-14-5-3-13(22)4-6-14/h3-8,10-11,18H,9H2,1-2H3
InChIKeyHXMXOSVJGQMRJZ-UHFFFAOYSA-N
XLogP4.37
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 15574982) is 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(COc1ncc(Cl)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is HXMXOSVJGQMRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O3/c1-19(2,9-28-17-15(21)7-12(20)8-24-17)16(27)18(26-11-23-10-25-26)29-14-5-3-13(22)4-6-14/h3-8,10-11,18H,9H2,1-2H3.
What are the key properties of 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 439.27 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 15574982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).