tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate

C13H17ClO4 — CID 86631069

IUPACtert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1CO
InChIInChI=1S/C13H17ClO4/c1-13(2,3)18-12(16)8-17-11-5-4-10(14)6-9(11)7-15/h4-6,15H,7-8H2,1-3H3
InChIKeyDWBAYVLNSUTEIB-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate (PubChem CID 86631069) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
PubChem CID86631069
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Nametert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1CO
InChIInChI=1S/C13H17ClO4/c1-13(2,3)18-12(16)8-17-11-5-4-10(14)6-9(11)7-15/h4-6,15H,7-8H2,1-3H3
InChIKeyDWBAYVLNSUTEIB-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
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tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl 2-[4-chloro-2-[(2,3-dimethylpiperazin-1-yl)methyl]phenoxy]acetate
CID 86631065
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
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tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
CID 142690461
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methanol
CID 79173766
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
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tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate (CID 86631069) is tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(Cl)cc1CO.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate?
The InChIKey is DWBAYVLNSUTEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-13(2,3)18-12(16)8-17-11-5-4-10(14)6-9(11)7-15/h4-6,15H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate has a molecular weight of 272.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate is sourced from PubChem (CID 86631069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).