ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate

C15H17ClN2O5 — CID 87585661

IUPACethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N/N=C(/C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O5/c1-3-22-13(20)9-12(19)17-18-14(15(21)23-4-2)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,17,19)/b18-14+
InChIKeyDCOZBQIQUUIMMI-NBVRZTHBSA-N
MW340.76 g/mol
LogP1.68
Rot. Bonds7

About ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate

ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate (PubChem CID 87585661) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate
PubChem CID87585661
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Nameethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N/N=C(/C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O5/c1-3-22-13(20)9-12(19)17-18-14(15(21)23-4-2)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,17,19)/b18-14+
InChIKeyDCOZBQIQUUIMMI-NBVRZTHBSA-N
XLogP1.68
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate (CID 87585661) is ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate is CCOC(=O)CC(=O)N/N=C(/C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate?
The InChIKey is DCOZBQIQUUIMMI-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-3-22-13(20)9-12(19)17-18-14(15(21)23-4-2)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,17,19)/b18-14+.
What are the key properties of ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate?
ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate has a molecular weight of 340.76 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2E)-2-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethylidene]hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 87585661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).