4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile

C20H18N2O2 — CID 1473655

IUPAC4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile
SMILESCN(C)/C=C/C(=O)/C(=C/c1ccccc1)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H18N2O2/c1-22(2)13-12-19(23)20(14-16-6-4-3-5-7-16)24-18-10-8-17(15-21)9-11-18/h3-14H,1-2H3/b13-12+,20-14-
InChIKeyKMIDGVQYIXVSIO-JBOXLTRLSA-N
MW318.38 g/mol
LogP3.62
Rot. Bonds6

About 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile

4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile (PubChem CID 1473655) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile
PubChem CID1473655
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile
SMILESCN(C)/C=C/C(=O)/C(=C/c1ccccc1)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H18N2O2/c1-22(2)13-12-19(23)20(14-16-6-4-3-5-7-16)24-18-10-8-17(15-21)9-11-18/h3-14H,1-2H3/b13-12+,20-14-
InChIKeyKMIDGVQYIXVSIO-JBOXLTRLSA-N
XLogP3.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1,2-diphenylethenoxy]benzonitrile
CID 102486834
4-[5-(dimethylamino)-3-oxopent-4-en-2-yl]oxybenzonitrile
CID 2769058
2-(4-cyanophenoxy)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 3670228
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
2-phenoxy-3-phenylprop-2-enamide
CID 70366581
4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 121314322
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
(2R)-2-(4-cyanophenoxy)-N-methyl-N-phenylpropanamide
CID 40566840
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
[(E)-3-phenylprop-2-enyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983981

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile (CID 1473655) is 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile is CN(C)/C=C/C(=O)/C(=C/c1ccccc1)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile?
The InChIKey is KMIDGVQYIXVSIO-JBOXLTRLSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-22(2)13-12-19(23)20(14-16-6-4-3-5-7-16)24-18-10-8-17(15-21)9-11-18/h3-14H,1-2H3/b13-12+,20-14-.
What are the key properties of 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile?
4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,4E)-5-(dimethylamino)-3-oxo-1-phenylpenta-1,4-dien-2-yl]oxybenzonitrile is sourced from PubChem (CID 1473655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).