ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate

C26H34ClNO6 — CID 21322666

IUPACethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate
SMILESCCCCC(Oc1ccc(Cl)cc1)C(=O)NCCc1ccc(OC(C)(OC)C(=O)OCC)cc1
InChIInChI=1S/C26H34ClNO6/c1-5-7-8-23(33-21-15-11-20(27)12-16-21)24(29)28-18-17-19-9-13-22(14-10-19)34-26(3,31-4)25(30)32-6-2/h9-16,23H,5-8,17-18H2,1-4H3,(H,28,29)
InChIKeyUEQDMSHPXVFVTP-UHFFFAOYSA-N
MW492.01 g/mol
LogP4.94
Rot. Bonds14

About ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate

ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate (PubChem CID 21322666) has the molecular formula C26H34ClNO6 and a molecular weight of 492.01 g/mol. Its IUPAC name is ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate
PubChem CID21322666
Molecular FormulaC26H34ClNO6
Molecular Weight492.01 g/mol
Exact Mass491.21
IUPAC Nameethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate
SMILESCCCCC(Oc1ccc(Cl)cc1)C(=O)NCCc1ccc(OC(C)(OC)C(=O)OCC)cc1
InChIInChI=1S/C26H34ClNO6/c1-5-7-8-23(33-21-15-11-20(27)12-16-21)24(29)28-18-17-19-9-13-22(14-10-19)34-26(3,31-4)25(30)32-6-2/h9-16,23H,5-8,17-18H2,1-4H3,(H,28,29)
InChIKeyUEQDMSHPXVFVTP-UHFFFAOYSA-N
XLogP4.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
CID 23471007
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
2-(4-chlorophenoxy)-N-(3-phenylpropyl)butanamide
CID 132651550
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951070
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
(2R)-2-(3-chlorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 28635444
(2S)-2-(3-chlorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 28635445
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
2-(4-chlorophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
CID 132659526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate?
The IUPAC name of ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate (CID 21322666) is ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate?
The canonical SMILES for ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate is CCCCC(Oc1ccc(Cl)cc1)C(=O)NCCc1ccc(OC(C)(OC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate?
The InChIKey is UEQDMSHPXVFVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO6/c1-5-7-8-23(33-21-15-11-20(27)12-16-21)24(29)28-18-17-19-9-13-22(14-10-19)34-26(3,31-4)25(30)32-6-2/h9-16,23H,5-8,17-18H2,1-4H3,(H,28,29).
What are the key properties of ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate?
ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate has a molecular weight of 492.01 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[2-(4-chlorophenoxy)hexanoylamino]ethyl]phenoxy]-2-methoxypropanoate is sourced from PubChem (CID 21322666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).