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

C19H27ClO6 — CID 5347945

IUPACdiethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate
SMILESCCOC(=O)C(CCOCCOc1c(C)cc(Cl)cc1C)C(=O)OCC
InChIInChI=1S/C19H27ClO6/c1-5-24-18(21)16(19(22)25-6-2)7-8-23-9-10-26-17-13(3)11-15(20)12-14(17)4/h11-12,16H,5-10H2,1-4H3
InChIKeyGGVHBOQJMVPTQK-UHFFFAOYSA-N
MW386.87 g/mol
LogP3.48
Rot. Bonds11

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

diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate (PubChem CID 5347945) has the molecular formula C19H27ClO6 and a molecular weight of 386.87 g/mol. Its IUPAC name is diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate
PubChem CID5347945
Molecular FormulaC19H27ClO6
Molecular Weight386.87 g/mol
Exact Mass386.15
IUPAC Namediethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate
SMILESCCOC(=O)C(CCOCCOc1c(C)cc(Cl)cc1C)C(=O)OCC
InChIInChI=1S/C19H27ClO6/c1-5-24-18(21)16(19(22)25-6-2)7-8-23-9-10-26-17-13(3)11-15(20)12-14(17)4/h11-12,16H,5-10H2,1-4H3
InChIKeyGGVHBOQJMVPTQK-UHFFFAOYSA-N
XLogP3.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate
CID 2266460
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
CID 2923934
diethyl 2-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]propanedioate
CID 2922326
2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-N,N-diethylethanamine
CID 2245338
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
CID 121451855
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate (CID 5347945) is diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate is CCOC(=O)C(CCOCCOc1c(C)cc(Cl)cc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate?
The InChIKey is GGVHBOQJMVPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO6/c1-5-24-18(21)16(19(22)25-6-2)7-8-23-9-10-26-17-13(3)11-15(20)12-14(17)4/h11-12,16H,5-10H2,1-4H3.
What are the key properties of diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate?
diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate has a molecular weight of 386.87 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate is sourced from PubChem (CID 5347945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).