ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate

C22H17NO3 — CID 126365236

IUPACethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3ccccc3)o2)cc1
InChIInChI=1S/C22H17NO3/c1-2-25-22(24)18-10-8-17(9-11-18)21-13-12-20(26-21)14-19(15-23)16-6-4-3-5-7-16/h3-14H,2H2,1H3/b19-14-
InChIKeyDIUAYIQHNLORCS-RGEXLXHISA-N
MW343.38 g/mol
LogP5.19
Rot. Bonds5

About ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate (PubChem CID 126365236) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
PubChem CID126365236
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Nameethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3ccccc3)o2)cc1
InChIInChI=1S/C22H17NO3/c1-2-25-22(24)18-10-8-17(9-11-18)21-13-12-20(26-21)14-19(15-23)16-6-4-3-5-7-16/h3-14H,2H2,1H3/b19-14-
InChIKeyDIUAYIQHNLORCS-RGEXLXHISA-N
XLogP5.19
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate
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CID 3134799
ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate
CID 6020079
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate (CID 126365236) is ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3ccccc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate?
The InChIKey is DIUAYIQHNLORCS-RGEXLXHISA-N. The full InChI is InChI=1S/C22H17NO3/c1-2-25-22(24)18-10-8-17(9-11-18)21-13-12-20(26-21)14-19(15-23)16-6-4-3-5-7-16/h3-14H,2H2,1H3/b19-14-.
What are the key properties of ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate has a molecular weight of 343.38 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 126365236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).