phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C20H18N2O3 — CID 8809122

IUPACphenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-22(2)18-10-8-15(9-11-18)12-17(13-21)20(24)25-14-19(23)16-6-4-3-5-7-16/h3-12H,14H2,1-2H3/b17-12+
InChIKeyDTGICJLUPWWDRG-SFQUDFHCSA-N
MW334.38 g/mol
LogP3.09
Rot. Bonds6

About phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 8809122) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID8809122
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namephenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-22(2)18-10-8-15(9-11-18)12-17(13-21)20(24)25-14-19(23)16-6-4-3-5-7-16/h3-12H,14H2,1-2H3/b17-12+
InChIKeyDTGICJLUPWWDRG-SFQUDFHCSA-N
XLogP3.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809132
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809236
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2458433
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7570384
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7567920

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 8809122) is phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is DTGICJLUPWWDRG-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-22(2)18-10-8-15(9-11-18)12-17(13-21)20(24)25-14-19(23)16-6-4-3-5-7-16/h3-12H,14H2,1-2H3/b17-12+.
What are the key properties of phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 8809122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).