ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate

C21H22N2O2 — CID 102289064

IUPACethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/CC(C#N)(Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H22N2O2/c1-3-25-20(24)10-7-15-21(16-22,18-13-11-17(2)12-14-18)23-19-8-5-4-6-9-19/h4-14,23H,3,15H2,1-2H3/b10-7+
InChIKeyCWZZBFJVFRLXPF-JXMROGBWSA-N
MW334.42 g/mol
LogP4.34
Rot. Bonds7

About ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate

ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate (PubChem CID 102289064) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate
PubChem CID102289064
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/CC(C#N)(Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H22N2O2/c1-3-25-20(24)10-7-15-21(16-22,18-13-11-17(2)12-14-18)23-19-8-5-4-6-9-19/h4-14,23H,3,15H2,1-2H3/b10-7+
InChIKeyCWZZBFJVFRLXPF-JXMROGBWSA-N
XLogP4.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-anilino-5-cyano-5-(furan-2-yl)pent-2-enoate
CID 102289068
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
CID 102461541
2-anilino-2-(4-methylphenyl)butanamide
CID 60996158
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
2-anilino-2-(4-methylphenyl)propanoic acid
CID 60992300
ethyl (E)-4-ethyl-4-phenylhex-2-enoate
CID 67597719

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate (CID 102289064) is ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate is CCOC(=O)/C=C/CC(C#N)(Nc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate?
The InChIKey is CWZZBFJVFRLXPF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-25-20(24)10-7-15-21(16-22,18-13-11-17(2)12-14-18)23-19-8-5-4-6-9-19/h4-14,23H,3,15H2,1-2H3/b10-7+.
What are the key properties of ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate?
ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate is sourced from PubChem (CID 102289064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).