tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate

C18H20ClNO3 — CID 70673254

IUPACtert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
SMILESCc1ncccc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClNO3/c1-12-14(6-5-9-20-12)15-10-13(19)7-8-16(15)22-11-17(21)23-18(2,3)4/h5-10H,11H2,1-4H3
InChIKeyLXIYKHHFIDTILB-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate (PubChem CID 70673254) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
PubChem CID70673254
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Nametert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
SMILESCc1ncccc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClNO3/c1-12-14(6-5-9-20-12)15-10-13(19)7-8-16(15)22-11-17(21)23-18(2,3)4/h5-10H,11H2,1-4H3
InChIKeyLXIYKHHFIDTILB-UHFFFAOYSA-N
XLogP4.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226
tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate
CID 70673312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate (CID 70673254) is tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate is Cc1ncccc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate?
The InChIKey is LXIYKHHFIDTILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-12-14(6-5-9-20-12)15-10-13(19)7-8-16(15)22-11-17(21)23-18(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate has a molecular weight of 333.82 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate is sourced from PubChem (CID 70673254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).