benzyl 2-(2-chloro-2-oxoethoxy)acetate

C11H11ClO4 — CID 86175241

IUPACbenzyl 2-(2-chloro-2-oxoethoxy)acetate
SMILESO=C(Cl)COCC(=O)OCc1ccccc1
InChIInChI=1S/C11H11ClO4/c12-10(13)7-15-8-11(14)16-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyNLJDAGXFMMQQQS-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.51
Rot. Bonds6

About benzyl 2-(2-chloro-2-oxoethoxy)acetate

benzyl 2-(2-chloro-2-oxoethoxy)acetate (PubChem CID 86175241) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is benzyl 2-(2-chloro-2-oxoethoxy)acetate.

Molecular Properties

Compound Namebenzyl 2-(2-chloro-2-oxoethoxy)acetate
PubChem CID86175241
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namebenzyl 2-(2-chloro-2-oxoethoxy)acetate
SMILESO=C(Cl)COCC(=O)OCc1ccccc1
InChIInChI=1S/C11H11ClO4/c12-10(13)7-15-8-11(14)16-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyNLJDAGXFMMQQQS-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
benzyl 2-chloroacetate
CID 8786
benzyl carbonochloridate
CID 10387
benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate
CID 160706686
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
benzyl 2-aminoacetate
CID 122130027
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloro-2-oxoacetate
CID 11019858

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-chloro-2-oxoethoxy)acetate?
The IUPAC name of benzyl 2-(2-chloro-2-oxoethoxy)acetate (CID 86175241) is benzyl 2-(2-chloro-2-oxoethoxy)acetate.
What is the SMILES notation for benzyl 2-(2-chloro-2-oxoethoxy)acetate?
The canonical SMILES for benzyl 2-(2-chloro-2-oxoethoxy)acetate is O=C(Cl)COCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-chloro-2-oxoethoxy)acetate?
The InChIKey is NLJDAGXFMMQQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-10(13)7-15-8-11(14)16-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of benzyl 2-(2-chloro-2-oxoethoxy)acetate?
benzyl 2-(2-chloro-2-oxoethoxy)acetate has a molecular weight of 242.66 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-chloro-2-oxoethoxy)acetate is sourced from PubChem (CID 86175241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).