ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate

C21H19Cl2N5O7 — CID 166060545

IUPACethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(Oc2c(Cl)cc(NN=C(C#N)C(=O)NC(=O)OCC)cc2Cl)ccc1=O
InChIInChI=1S/C21H19Cl2N5O7/c1-3-33-18(30)11-28-10-13(5-6-17(28)29)35-19-14(22)7-12(8-15(19)23)26-27-16(9-24)20(31)25-21(32)34-4-2/h5-8,10,26H,3-4,11H2,1-2H3,(H,25,31,32)
InChIKeyXNRDRYNHVBSMTA-UHFFFAOYSA-N
MW524.32 g/mol
LogP3.07
Rot. Bonds9

About ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate (PubChem CID 166060545) has the molecular formula C21H19Cl2N5O7 and a molecular weight of 524.32 g/mol. Its IUPAC name is ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
PubChem CID166060545
Molecular FormulaC21H19Cl2N5O7
Molecular Weight524.32 g/mol
Exact Mass523.07
IUPAC Nameethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(Oc2c(Cl)cc(NN=C(C#N)C(=O)NC(=O)OCC)cc2Cl)ccc1=O
InChIInChI=1S/C21H19Cl2N5O7/c1-3-33-18(30)11-28-10-13(5-6-17(28)29)35-19-14(22)7-12(8-15(19)23)26-27-16(9-24)20(31)25-21(32)34-4-2/h5-8,10,26H,3-4,11H2,1-2H3,(H,25,31,32)
InChIKeyXNRDRYNHVBSMTA-UHFFFAOYSA-N
XLogP3.07
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate (CID 166060545) is ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(Oc2c(Cl)cc(NN=C(C#N)C(=O)NC(=O)OCC)cc2Cl)ccc1=O.
What is the InChIKey of ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate?
The InChIKey is XNRDRYNHVBSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O7/c1-3-33-18(30)11-28-10-13(5-6-17(28)29)35-19-14(22)7-12(8-15(19)23)26-27-16(9-24)20(31)25-21(32)34-4-2/h5-8,10,26H,3-4,11H2,1-2H3,(H,25,31,32).
What are the key properties of ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate has a molecular weight of 524.32 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 166060545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).