ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate

C18H18N2O3 — CID 102289068

IUPACethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CC(C#N)(Nc1ccccc1)c1ccco1
InChIInChI=1S/C18H18N2O3/c1-2-22-17(21)11-6-12-18(14-19,16-10-7-13-23-16)20-15-8-4-3-5-9-15/h3-11,13,20H,2,12H2,1H3/b11-6+
InChIKeyVSSWBPYBULFZDE-IZZDOVSWSA-N
MW310.35 g/mol
LogP3.62
Rot. Bonds7

About ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate

ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate (PubChem CID 102289068) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate
PubChem CID102289068
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CC(C#N)(Nc1ccccc1)c1ccco1
InChIInChI=1S/C18H18N2O3/c1-2-22-17(21)11-6-12-18(14-19,16-10-7-13-23-16)20-15-8-4-3-5-9-15/h3-11,13,20H,2,12H2,1H3/b11-6+
InChIKeyVSSWBPYBULFZDE-IZZDOVSWSA-N
XLogP3.62
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate (CID 102289068) is ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate is CCOC(=O)/C=C/CC(C#N)(Nc1ccccc1)c1ccco1.
What is the InChIKey of ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate?
The InChIKey is VSSWBPYBULFZDE-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-22-17(21)11-6-12-18(14-19,16-10-7-13-23-16)20-15-8-4-3-5-9-15/h3-11,13,20H,2,12H2,1H3/b11-6+.
What are the key properties of ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate?
ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate is sourced from PubChem (CID 102289068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).