(2-chloro-2-oxoethoxy)methyl benzoate

C10H9ClO4 — CID 58860176

IUPAC(2-chloro-2-oxoethoxy)methyl benzoate
SMILESO=C(Cl)COCOC(=O)c1ccccc1
InChIInChI=1S/C10H9ClO4/c11-9(12)6-14-7-15-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyLJVAHFSEHQOIRD-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.58
Rot. Bonds5

About (2-chloro-2-oxoethoxy)methyl benzoate

(2-chloro-2-oxoethoxy)methyl benzoate (PubChem CID 58860176) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is (2-chloro-2-oxoethoxy)methyl benzoate.

Molecular Properties

Compound Name(2-chloro-2-oxoethoxy)methyl benzoate
PubChem CID58860176
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name(2-chloro-2-oxoethoxy)methyl benzoate
SMILESO=C(Cl)COCOC(=O)c1ccccc1
InChIInChI=1S/C10H9ClO4/c11-9(12)6-14-7-15-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyLJVAHFSEHQOIRD-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethoxymethyl benzoate
CID 11275823
pentoxymethyl benzoate
CID 67613066
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
chloroethane;ethyl benzoate
CID 91175503
cyclopropyloxymethyl benzoate
CID 150112957
CID 158970570
CID 158970570
benzyl benzoate
CID 2345
3-oxobutyl benzoate
CID 10899468
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethoxy)methyl benzoate?
The IUPAC name of (2-chloro-2-oxoethoxy)methyl benzoate (CID 58860176) is (2-chloro-2-oxoethoxy)methyl benzoate.
What is the SMILES notation for (2-chloro-2-oxoethoxy)methyl benzoate?
The canonical SMILES for (2-chloro-2-oxoethoxy)methyl benzoate is O=C(Cl)COCOC(=O)c1ccccc1.
What is the InChIKey of (2-chloro-2-oxoethoxy)methyl benzoate?
The InChIKey is LJVAHFSEHQOIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c11-9(12)6-14-7-15-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of (2-chloro-2-oxoethoxy)methyl benzoate?
(2-chloro-2-oxoethoxy)methyl benzoate has a molecular weight of 228.63 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-oxoethoxy)methyl benzoate is sourced from PubChem (CID 58860176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).