diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate

C17H23ClO5 — CID 2266460

IUPACdiethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate
SMILESCCOC(=O)C(CCOc1c(C)cc(Cl)cc1C)C(=O)OCC
InChIInChI=1S/C17H23ClO5/c1-5-21-16(19)14(17(20)22-6-2)7-8-23-15-11(3)9-13(18)10-12(15)4/h9-10,14H,5-8H2,1-4H3
InChIKeyWPEUYDHGGKVCGH-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.47
Rot. Bonds8

About diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate

diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate (PubChem CID 2266460) has the molecular formula C17H23ClO5 and a molecular weight of 342.82 g/mol. Its IUPAC name is diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate
PubChem CID2266460
Molecular FormulaC17H23ClO5
Molecular Weight342.82 g/mol
Exact Mass342.12
IUPAC Namediethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate
SMILESCCOC(=O)C(CCOc1c(C)cc(Cl)cc1C)C(=O)OCC
InChIInChI=1S/C17H23ClO5/c1-5-21-16(19)14(17(20)22-6-2)7-8-23-15-11(3)9-13(18)10-12(15)4/h9-10,14H,5-8H2,1-4H3
InChIKeyWPEUYDHGGKVCGH-UHFFFAOYSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate
CID 5347945
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
CID 59749621
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 2576888
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
2-(5-chloro-2-ethoxy-3-methylphenyl)propanoic acid
CID 83899428
diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
CID 2923934
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate (CID 2266460) is diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate is CCOC(=O)C(CCOc1c(C)cc(Cl)cc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate?
The InChIKey is WPEUYDHGGKVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5/c1-5-21-16(19)14(17(20)22-6-2)7-8-23-15-11(3)9-13(18)10-12(15)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate?
diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate has a molecular weight of 342.82 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate is sourced from PubChem (CID 2266460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).