2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate

C18H19ClO6 — CID 2488036

IUPAC2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCCOc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H19ClO6/c1-21-15-11-17(23-3)16(22-2)10-14(15)18(20)25-9-8-24-13-6-4-12(19)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyMGQUJRDIBROJAA-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.60
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate

2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate (PubChem CID 2488036) has the molecular formula C18H19ClO6 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
PubChem CID2488036
Molecular FormulaC18H19ClO6
Molecular Weight366.80 g/mol
Exact Mass366.09
IUPAC Name2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCCOc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H19ClO6/c1-21-15-11-17(23-3)16(22-2)10-14(15)18(20)25-9-8-24-13-6-4-12(19)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyMGQUJRDIBROJAA-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-(4-methoxyphenoxy)ethyl 5-chloro-2-hydroxybenzoate
CID 7787466
2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
CID 2416862
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311311
2-(4-chlorophenoxy)ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 3524412
2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3916137
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974148
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
2-(4-chlorophenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 42965688
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
2-[3-(4-chlorophenoxy)propoxy]-4-methoxybenzamide
CID 18198727

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate (CID 2488036) is 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCCOc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate?
The InChIKey is MGQUJRDIBROJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO6/c1-21-15-11-17(23-3)16(22-2)10-14(15)18(20)25-9-8-24-13-6-4-12(19)5-7-13/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate?
2-(4-chlorophenoxy)ethyl 2,4,5-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-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2488036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).