[2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate

C22H22Cl2N2O8 — CID 16523745

IUPAC[2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O8/c23-15-1-5-17(6-2-15)31-13-21(29)33-11-19(27)25-9-10-26-20(28)12-34-22(30)14-32-18-7-3-16(24)4-8-18/h1-8H,9-14H2,(H,25,27)(H,26,28)
InChIKeyDKUFISOAJKXRKC-UHFFFAOYSA-N
MW513.33 g/mol
LogP1.77
Rot. Bonds13

About [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate

[2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate (PubChem CID 16523745) has the molecular formula C22H22Cl2N2O8 and a molecular weight of 513.33 g/mol. Its IUPAC name is [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
PubChem CID16523745
Molecular FormulaC22H22Cl2N2O8
Molecular Weight513.33 g/mol
Exact Mass512.08
IUPAC Name[2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O8/c23-15-1-5-17(6-2-15)31-13-21(29)33-11-19(27)25-9-10-26-20(28)12-34-22(30)14-32-18-7-3-16(24)4-8-18/h1-8H,9-14H2,(H,25,27)(H,26,28)
InChIKeyDKUFISOAJKXRKC-UHFFFAOYSA-N
XLogP1.77
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate (CID 16523745) is [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate is O=C(COC(=O)COc1ccc(Cl)cc1)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is DKUFISOAJKXRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O8/c23-15-1-5-17(6-2-15)31-13-21(29)33-11-19(27)25-9-10-26-20(28)12-34-22(30)14-32-18-7-3-16(24)4-8-18/h1-8H,9-14H2,(H,25,27)(H,26,28).
What are the key properties of [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
[2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 513.33 g/mol, XLogP of 1.77, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 16523745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).