(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

C18H16N2O — CID 5388631

IUPAC(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-20(2)17-10-8-14(9-11-17)12-16(13-19)18(21)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12+
InChIKeyZDFLQGAJFFWSSF-FOWTUZBSSA-N
MW276.34 g/mol
LogP3.54
Rot. Bonds4

About (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 5388631) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID5388631
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16N2O/c1-20(2)17-10-8-14(9-11-17)12-16(13-19)18(21)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12+
InChIKeyZDFLQGAJFFWSSF-FOWTUZBSSA-N
XLogP3.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 5388631) is (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is ZDFLQGAJFFWSSF-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H16N2O/c1-20(2)17-10-8-14(9-11-17)12-16(13-19)18(21)15-6-4-3-5-7-15/h3-12H,1-2H3/b16-12+.
What are the key properties of (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 276.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5388631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).