[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate

C17H17Cl2NO3 — CID 19817142

IUPAC[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate
SMILESCCC(Oc1ccc(Cl)cc1Cl)C(OC(C)=O)c1cccnc1
InChIInChI=1S/C17H17Cl2NO3/c1-3-15(23-16-7-6-13(18)9-14(16)19)17(22-11(2)21)12-5-4-8-20-10-12/h4-10,15,17H,3H2,1-2H3
InChIKeyPRUXJRACDRDIOA-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.85
Rot. Bonds6

About [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate

[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate (PubChem CID 19817142) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate
PubChem CID19817142
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate
SMILESCCC(Oc1ccc(Cl)cc1Cl)C(OC(C)=O)c1cccnc1
InChIInChI=1S/C17H17Cl2NO3/c1-3-15(23-16-7-6-13(18)9-14(16)19)17(22-11(2)21)12-5-4-8-20-10-12/h4-10,15,17H,3H2,1-2H3
InChIKeyPRUXJRACDRDIOA-UHFFFAOYSA-N
XLogP4.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-2-phenyl-1-pyridin-3-ylethanone
CID 86157650
(2-methyl-3-oxo-1-pyridin-3-yl-3-triethylsilylpropyl) acetate
CID 122223702
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
[[amino(pyridin-3-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)propanoate
CID 2913540
N-(2,4-dichlorophenoxy)acetamide;pyrimidine
CID 174543969
[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate
CID 166439139
2-(2,5-dichlorophenoxy)-N-(1-pyridin-3-ylethyl)acetamide
CID 18163135
3-[2-[2-(2,4-dichlorophenoxy)propyl]oxiran-2-yl]pyridine
CID 19817032
[(2,6-diethylphenyl)-pyridin-3-ylmethyl] acetate
CID 5236931
2-ethoxy-1-pyridin-3-ylbutan-1-ol
CID 116711052
1-(2,4-dichlorophenyl)-N-(1-pyridin-3-ylethyl)propan-1-amine
CID 43503382

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate?
The IUPAC name of [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate (CID 19817142) is [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate.
What is the SMILES notation for [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate?
The canonical SMILES for [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate is CCC(Oc1ccc(Cl)cc1Cl)C(OC(C)=O)c1cccnc1.
What is the InChIKey of [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate?
The InChIKey is PRUXJRACDRDIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-3-15(23-16-7-6-13(18)9-14(16)19)17(22-11(2)21)12-5-4-8-20-10-12/h4-10,15,17H,3H2,1-2H3.
What are the key properties of [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate?
[2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate has a molecular weight of 354.23 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenoxy)-1-pyridin-3-ylbutyl] acetate is sourced from PubChem (CID 19817142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).