ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate

C25H28ClN3O6 — CID 91212876

IUPACethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate
SMILESCCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C25H28ClN3O6/c1-4-31-22(25(30)32-5-2)14-17-9-7-12-20(13-17)33-16-21(29-34-6-3)24-28-27-23(35-24)18-10-8-11-19(26)15-18/h7-13,15-16,22,29H,4-6,14H2,1-3H3
InChIKeyKKYJATCZBWHAAC-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.82
Rot. Bonds13

About ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate (PubChem CID 91212876) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate
PubChem CID91212876
Molecular FormulaC25H28ClN3O6
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC Nameethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate
SMILESCCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C25H28ClN3O6/c1-4-31-22(25(30)32-5-2)14-17-9-7-12-20(13-17)33-16-21(29-34-6-3)24-28-27-23(35-24)18-10-8-11-19(26)15-18/h7-13,15-16,22,29H,4-6,14H2,1-3H3
InChIKeyKKYJATCZBWHAAC-UHFFFAOYSA-N
XLogP4.82
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate (CID 91212876) is ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate is CCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is KKYJATCZBWHAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c1-4-31-22(25(30)32-5-2)14-17-9-7-12-20(13-17)33-16-21(29-34-6-3)24-28-27-23(35-24)18-10-8-11-19(26)15-18/h7-13,15-16,22,29H,4-6,14H2,1-3H3.
What are the key properties of ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 501.97 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 91212876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).