ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C16H20N2O2 — CID 728728

IUPACethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+
InChIKeyJFMVGZQLOXGKFR-SDNWHVSQSA-N
MW272.35 g/mol
LogP3.00
Rot. Bonds6

About ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 728728) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID728728
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+
InChIKeyJFMVGZQLOXGKFR-SDNWHVSQSA-N
XLogP3.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
[2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 89409610
ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 20702930
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 728728) is ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is JFMVGZQLOXGKFR-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+.
What are the key properties of ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 272.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 728728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).