4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile

C20H18N2O — CID 20513546

IUPAC4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H18N2O/c1-22(2)19-11-7-17(8-12-19)10-14-20(23)13-9-16-3-5-18(15-21)6-4-16/h3-14H,1-2H3/b13-9+,14-10+
InChIKeySKZIOEKPTLBEGY-UTLPMFLDSA-N
MW302.38 g/mol
LogP3.92
Rot. Bonds5

About 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile

4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile (PubChem CID 20513546) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
PubChem CID20513546
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H18N2O/c1-22(2)19-11-7-17(8-12-19)10-14-20(23)13-9-16-3-5-18(15-21)6-4-16/h3-14H,1-2H3/b13-9+,14-10+
InChIKeySKZIOEKPTLBEGY-UTLPMFLDSA-N
XLogP3.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.92
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile 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

1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 159267878
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
CID 165078297
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936922
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 52937238
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
2-[3-(4-cyanophenyl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76950005
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936918
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?
The IUPAC name of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile (CID 20513546) is 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?
The canonical SMILES for 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?
The InChIKey is SKZIOEKPTLBEGY-UTLPMFLDSA-N. The full InChI is InChI=1S/C20H18N2O/c1-22(2)19-11-7-17(8-12-19)10-14-20(23)13-9-16-3-5-18(15-21)6-4-16/h3-14H,1-2H3/b13-9+,14-10+.
What are the key properties of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile is sourced from PubChem (CID 20513546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).