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

C20H20ClNO3 — CID 58521928

IUPACtert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
SMILESCc1ncccc1C#Cc1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C20H20ClNO3/c1-14-15(6-5-11-22-14)7-8-16-12-17(21)9-10-18(16)24-13-19(23)25-20(2,3)4/h5-6,9-12H,13H2,1-4H3
InChIKeyXTAAFMKMANQBHE-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.16
Rot. Bonds3

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

tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate (PubChem CID 58521928) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
PubChem CID58521928
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Nametert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
SMILESCc1ncccc1C#Cc1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C20H20ClNO3/c1-14-15(6-5-11-22-14)7-8-16-12-17(21)9-10-18(16)24-13-19(23)25-20(2,3)4/h5-6,9-12H,13H2,1-4H3
InChIKeyXTAAFMKMANQBHE-UHFFFAOYSA-N
XLogP4.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
CID 58522011
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-[4-chloro-2-[2-(3-methoxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-6-yl)ethynyl]phenoxy]acetate
CID 58522046
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
CID 46865878
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate (CID 58521928) is tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate is Cc1ncccc1C#Cc1cc(Cl)ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate?
The InChIKey is XTAAFMKMANQBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-14-15(6-5-11-22-14)7-8-16-12-17(21)9-10-18(16)24-13-19(23)25-20(2,3)4/h5-6,9-12H,13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate?
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate has a molecular weight of 357.84 g/mol, XLogP of 4.16, 3 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-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate is sourced from PubChem (CID 58521928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).