tert-butyl 2-(4-chloro-2-formylphenoxy)acetate

C13H15ClO4 — CID 51357407

IUPACtert-butyl 2-(4-chloro-2-formylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1C=O
InChIInChI=1S/C13H15ClO4/c1-13(2,3)18-12(16)8-17-11-5-4-10(14)6-9(11)7-15/h4-7H,8H2,1-3H3
InChIKeyQACORMWJWFSFMI-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 2-(4-chloro-2-formylphenoxy)acetate

tert-butyl 2-(4-chloro-2-formylphenoxy)acetate (PubChem CID 51357407) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-2-formylphenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-2-formylphenoxy)acetate
PubChem CID51357407
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Nametert-butyl 2-(4-chloro-2-formylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1C=O
InChIInChI=1S/C13H15ClO4/c1-13(2,3)18-12(16)8-17-11-5-4-10(14)6-9(11)7-15/h4-7H,8H2,1-3H3
InChIKeyQACORMWJWFSFMI-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
2-(4-chloro-2-formylphenoxy)-N-ethyl-N-methylacetamide
CID 43307243
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
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-formylphenoxy)acetate?
The IUPAC name of tert-butyl 2-(4-chloro-2-formylphenoxy)acetate (CID 51357407) is tert-butyl 2-(4-chloro-2-formylphenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(4-chloro-2-formylphenoxy)acetate?
The canonical SMILES for tert-butyl 2-(4-chloro-2-formylphenoxy)acetate is CC(C)(C)OC(=O)COc1ccc(Cl)cc1C=O.
What is the InChIKey of tert-butyl 2-(4-chloro-2-formylphenoxy)acetate?
The InChIKey is QACORMWJWFSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-13(2,3)18-12(16)8-17-11-5-4-10(14)6-9(11)7-15/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chloro-2-formylphenoxy)acetate?
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate has a molecular weight of 270.71 g/mol, XLogP of 2.87, 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-formylphenoxy)acetate is sourced from PubChem (CID 51357407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).