[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

C19H17NO6 — CID 1193365

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1
InChIInChI=1S/C19H17NO6/c1-3-23-17-11-13(10-14(12-20)18(21)24-4-2)7-8-15(17)26-19(22)16-6-5-9-25-16/h5-11H,3-4H2,1-2H3/b14-10+
InChIKeyVBQOVEQZRNUBMR-GXDHUFHOSA-N
MW355.35 g/mol
LogP3.37
Rot. Bonds7

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 1193365) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
PubChem CID1193365
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1
InChIInChI=1S/C19H17NO6/c1-3-23-17-11-13(10-14(12-20)18(21)24-4-2)7-8-15(17)26-19(22)16-6-5-9-25-16/h5-11H,3-4H2,1-2H3/b14-10+
InChIKeyVBQOVEQZRNUBMR-GXDHUFHOSA-N
XLogP3.37
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (CID 1193365) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
The InChIKey is VBQOVEQZRNUBMR-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H17NO6/c1-3-23-17-11-13(10-14(12-20)18(21)24-4-2)7-8-15(17)26-19(22)16-6-5-9-25-16/h5-11H,3-4H2,1-2H3/b14-10+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 1193365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).