ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate

C16H14N2O4 — CID 135479871

IUPACethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N
InChIInChI=1S/C16H14N2O4/c1-3-21-16(20)14-10(2)22-15(12(14)8-17)18-9-11-6-4-5-7-13(11)19/h4-7,9,19H,3H2,1-2H3/b18-9+
InChIKeyZURFBXTXNWHELK-GIJQJNRQSA-N
MW298.30 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate

ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate (PubChem CID 135479871) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate
PubChem CID135479871
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N
InChIInChI=1S/C16H14N2O4/c1-3-21-16(20)14-10(2)22-15(12(14)8-17)18-9-11-6-4-5-7-13(11)19/h4-7,9,19H,3H2,1-2H3/b18-9+
InChIKeyZURFBXTXNWHELK-GIJQJNRQSA-N
XLogP3.09
TPSA95.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate (CID 135479871) is ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N.
What is the InChIKey of ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate?
The InChIKey is ZURFBXTXNWHELK-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-21-16(20)14-10(2)22-15(12(14)8-17)18-9-11-6-4-5-7-13(11)19/h4-7,9,19H,3H2,1-2H3/b18-9+.
What are the key properties of ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate?
ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(E)-(2-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 135479871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).