ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate

C21H18N2O3 — CID 5369677

IUPACethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate
SMILESCCOC(=O)C(=C\c1ccccc1)/C(N)=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)17(13-15-9-5-3-6-10-15)19(23)18(14-22)20(24)16-11-7-4-8-12-16/h3-13H,2,23H2,1H3/b17-13-,19-18-
InChIKeyKZXQWMXWQYVOSF-PVAPHJRMSA-N
MW346.39 g/mol
LogP3.25
Rot. Bonds6

About ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate

ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate (PubChem CID 5369677) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate.

Molecular Properties

Compound Nameethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate
PubChem CID5369677
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate
SMILESCCOC(=O)C(=C\c1ccccc1)/C(N)=C(\C#N)C(=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)17(13-15-9-5-3-6-10-15)19(23)18(14-22)20(24)16-11-7-4-8-12-16/h3-13H,2,23H2,1H3/b17-13-,19-18-
InChIKeyKZXQWMXWQYVOSF-PVAPHJRMSA-N
XLogP3.25
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxo-5-phenylpent-3-enoate
CID 101767104
ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate
CID 10858151
Ethyl 3-amino-4-cyano-5-oxo-5-phenylpent-3-enoate
CID 85574953
methyl (E)-2-cyano-4-oxo-3,4-diphenylbut-2-enoate
CID 12940309
Ethyl 3-(3-benzoylphenyl)-2-cyanoprop-2-enoate
CID 59920520
Ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
CID 59920535
ethyl (Z)-2-cyano-3-[4-(4-methylbenzoyl)phenyl]prop-2-enoate
CID 59944874
ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
CID 59944920
ethyl (Z)-3-(3-benzoylphenyl)-2-cyanoprop-2-enoate
CID 59944971
Methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate
CID 73177759
2-Methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate
CID 153457401
ethyl 2-cyanoacetate;ethyl (E)-2-cyano-3-methyl-4-phenylbut-2-enoate;1-phenylpropan-2-one
CID 158688713

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate?
The IUPAC name of ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate (CID 5369677) is ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate.
What is the SMILES notation for ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate?
The canonical SMILES for ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate is CCOC(=O)C(=C\c1ccccc1)/C(N)=C(\C#N)C(=O)c1ccccc1.
What is the InChIKey of ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate?
The InChIKey is KZXQWMXWQYVOSF-PVAPHJRMSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-26-21(25)17(13-15-9-5-3-6-10-15)19(23)18(14-22)20(24)16-11-7-4-8-12-16/h3-13H,2,23H2,1H3/b17-13-,19-18-.
What are the key properties of ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate?
ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate has a molecular weight of 346.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2Z)-3-amino-2-benzylidene-4-cyano-5-oxo-5-phenylpent-3-enoate is sourced from PubChem (CID 5369677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).