ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate

C15H13Cl3N2O4 — CID 54057218

IUPACethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
SMILESCCOC(=O)c1c(Cl)c(Cl)cc(/N=C/C(C#N)C(=O)OCC)c1Cl
InChIInChI=1S/C15H13Cl3N2O4/c1-3-23-14(21)8(6-19)7-20-10-5-9(16)12(17)11(13(10)18)15(22)24-4-2/h5,7-8H,3-4H2,1-2H3/b20-7+
InChIKeyLXCDFNJFMGFBCF-IFRROFPPSA-N
MW391.64 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate

ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate (PubChem CID 54057218) has the molecular formula C15H13Cl3N2O4 and a molecular weight of 391.64 g/mol. Its IUPAC name is ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate.

Molecular Properties

Compound Nameethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
PubChem CID54057218
Molecular FormulaC15H13Cl3N2O4
Molecular Weight391.64 g/mol
Exact Mass389.99
IUPAC Nameethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
SMILESCCOC(=O)c1c(Cl)c(Cl)cc(/N=C/C(C#N)C(=O)OCC)c1Cl
InChIInChI=1S/C15H13Cl3N2O4/c1-3-23-14(21)8(6-19)7-20-10-5-9(16)12(17)11(13(10)18)15(22)24-4-2/h5,7-8H,3-4H2,1-2H3/b20-7+
InChIKeyLXCDFNJFMGFBCF-IFRROFPPSA-N
XLogP4.23
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
The IUPAC name of ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate (CID 54057218) is ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate.
What is the SMILES notation for ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
The canonical SMILES for ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate is CCOC(=O)c1c(Cl)c(Cl)cc(/N=C/C(C#N)C(=O)OCC)c1Cl.
What is the InChIKey of ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
The InChIKey is LXCDFNJFMGFBCF-IFRROFPPSA-N. The full InChI is InChI=1S/C15H13Cl3N2O4/c1-3-23-14(21)8(6-19)7-20-10-5-9(16)12(17)11(13(10)18)15(22)24-4-2/h5,7-8H,3-4H2,1-2H3/b20-7+.
What are the key properties of ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate?
ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate has a molecular weight of 391.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate is sourced from PubChem (CID 54057218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).