tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate

C18H20ClNO4 — CID 70866295

IUPACtert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
SMILESCc1cc[n+]([O-])cc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClNO4/c1-12-7-8-20(22)10-15(12)14-9-13(19)5-6-16(14)23-11-17(21)24-18(2,3)4/h5-10H,11H2,1-4H3
InChIKeyQCBQIXWZFJVPJC-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate (PubChem CID 70866295) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
PubChem CID70866295
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Nametert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
SMILESCc1cc[n+]([O-])cc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClNO4/c1-12-7-8-20(22)10-15(12)14-9-13(19)5-6-16(14)23-11-17(21)24-18(2,3)4/h5-10H,11H2,1-4H3
InChIKeyQCBQIXWZFJVPJC-UHFFFAOYSA-N
XLogP3.67
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
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-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
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-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate (CID 70866295) is tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate is Cc1cc[n+]([O-])cc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate?
The InChIKey is QCBQIXWZFJVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-12-7-8-20(22)10-15(12)14-9-13(19)5-6-16(14)23-11-17(21)24-18(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate has a molecular weight of 349.81 g/mol, XLogP of 3.67, 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-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate is sourced from PubChem (CID 70866295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).