2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate

C13H17ClO4 — CID 176947358

IUPAC2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
SMILESCOCCOCCOC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H17ClO4/c1-10-7-11(9-12(14)8-10)13(15)18-6-5-17-4-3-16-2/h7-9H,3-6H2,1-2H3
InChIKeyJUKQKZROCQOXLQ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.47
Rot. Bonds7

About 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate

2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate (PubChem CID 176947358) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
PubChem CID176947358
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
SMILESCOCCOCCOC(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H17ClO4/c1-10-7-11(9-12(14)8-10)13(15)18-6-5-17-4-3-16-2/h7-9H,3-6H2,1-2H3
InChIKeyJUKQKZROCQOXLQ-UHFFFAOYSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
CID 171727915
2-(3-chloro-5-methylbenzoyl)oxyacetic acid
CID 137421993
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
2-(3-methoxypropoxy)ethyl 2,6-dichloropyridine-4-carboxylate
CID 103181345
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate
CID 101145342
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate (CID 176947358) is 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate is COCCOCCOC(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate?
The InChIKey is JUKQKZROCQOXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-10-7-11(9-12(14)8-10)13(15)18-6-5-17-4-3-16-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate?
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate has a molecular weight of 272.73 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate is sourced from PubChem (CID 176947358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).