ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate

C18H18N2O2 — CID 2323759

IUPACethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC
InChIInChI=1S/C18H18N2O2/c1-3-20-16(11-9-14-7-5-6-8-17(14)20)12-10-15(13-19)18(21)22-4-2/h5-12H,3-4H2,1-2H3/b15-10+,16-12+
InChIKeyZXSWUEUVRSEEQY-NCZFFCEISA-N
MW294.35 g/mol
LogP3.44
Rot. Bonds4

About ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate

ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate (PubChem CID 2323759) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
PubChem CID2323759
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC
InChIInChI=1S/C18H18N2O2/c1-3-20-16(11-9-14-7-5-6-8-17(14)20)12-10-15(13-19)18(21)22-4-2/h5-12H,3-4H2,1-2H3/b15-10+,16-12+
InChIKeyZXSWUEUVRSEEQY-NCZFFCEISA-N
XLogP3.44
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate?
The IUPAC name of ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate (CID 2323759) is ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate.
What is the SMILES notation for ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate?
The canonical SMILES for ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate is CCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC.
What is the InChIKey of ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate?
The InChIKey is ZXSWUEUVRSEEQY-NCZFFCEISA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-20-16(11-9-14-7-5-6-8-17(14)20)12-10-15(13-19)18(21)22-4-2/h5-12H,3-4H2,1-2H3/b15-10+,16-12+.
What are the key properties of ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate?
ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate is sourced from PubChem (CID 2323759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).