tert-butyl 2-(3-chloro-2-iodophenoxy)acetate

C12H14ClIO3 — CID 16741488

IUPACtert-butyl 2-(3-chloro-2-iodophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc(Cl)c1I
InChIInChI=1S/C12H14ClIO3/c1-12(2,3)17-10(15)7-16-9-6-4-5-8(13)11(9)14/h4-6H,7H2,1-3H3
InChIKeyYWOCGPSGVKXXRX-UHFFFAOYSA-N
MW368.60 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 2-(3-chloro-2-iodophenoxy)acetate

tert-butyl 2-(3-chloro-2-iodophenoxy)acetate (PubChem CID 16741488) has the molecular formula C12H14ClIO3 and a molecular weight of 368.60 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-2-iodophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-2-iodophenoxy)acetate
PubChem CID16741488
Molecular FormulaC12H14ClIO3
Molecular Weight368.60 g/mol
Exact Mass367.97
IUPAC Nametert-butyl 2-(3-chloro-2-iodophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc(Cl)c1I
InChIInChI=1S/C12H14ClIO3/c1-12(2,3)17-10(15)7-16-9-6-4-5-8(13)11(9)14/h4-6H,7H2,1-3H3
InChIKeyYWOCGPSGVKXXRX-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]acetate
CID 118095879
[2-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87491705
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 3-chloro-2-iodobenzoate
CID 135393983
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
tert-butyl 2-(2-amino-3-nitrophenoxy)acetate
CID 86067567
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
CID 86005684
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-2-iodophenoxy)acetate?
The IUPAC name of tert-butyl 2-(3-chloro-2-iodophenoxy)acetate (CID 16741488) is tert-butyl 2-(3-chloro-2-iodophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(3-chloro-2-iodophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(3-chloro-2-iodophenoxy)acetate is CC(C)(C)OC(=O)COc1cccc(Cl)c1I.
What is the InChIKey of tert-butyl 2-(3-chloro-2-iodophenoxy)acetate?
The InChIKey is YWOCGPSGVKXXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIO3/c1-12(2,3)17-10(15)7-16-9-6-4-5-8(13)11(9)14/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-2-iodophenoxy)acetate?
tert-butyl 2-(3-chloro-2-iodophenoxy)acetate has a molecular weight of 368.60 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-2-iodophenoxy)acetate is sourced from PubChem (CID 16741488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).