2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate

C18H19ClO6 — CID 16523899

IUPAC2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCOc2cccc(Cl)c2)c(OC)c1OC
InChIInChI=1S/C18H19ClO6/c1-21-15-8-7-14(16(22-2)17(15)23-3)18(20)25-10-9-24-13-6-4-5-12(19)11-13/h4-8,11H,9-10H2,1-3H3
InChIKeyWGXBRMPZYITHML-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.60
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate

2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate (PubChem CID 16523899) has the molecular formula C18H19ClO6 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
PubChem CID16523899
Molecular FormulaC18H19ClO6
Molecular Weight366.80 g/mol
Exact Mass366.09
IUPAC Name2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCOc2cccc(Cl)c2)c(OC)c1OC
InChIInChI=1S/C18H19ClO6/c1-21-15-8-7-14(16(22-2)17(15)23-3)18(20)25-10-9-24-13-6-4-5-12(19)11-13/h4-8,11H,9-10H2,1-3H3
InChIKeyWGXBRMPZYITHML-UHFFFAOYSA-N
XLogP3.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311311
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethoxy-N-methylbenzamide
CID 31643858
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197876
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
CID 7698513
2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33419624
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate (CID 16523899) is 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCCOc2cccc(Cl)c2)c(OC)c1OC.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate?
The InChIKey is WGXBRMPZYITHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO6/c1-21-15-8-7-14(16(22-2)17(15)23-3)18(20)25-10-9-24-13-6-4-5-12(19)11-13/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate?
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate has a molecular weight of 366.80 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 16523899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).