2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile

C22H17N3O — CID 132603976

IUPAC2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile
SMILESCCN1C(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C22H17N3O/c1-2-25-18(10-7-16-8-11-19(26)12-9-16)13-21(17(14-23)15-24)20-5-3-4-6-22(20)25/h3-13,26H,2H2,1H3/b10-7+
InChIKeyDNKPOWPXSWMTDL-JXMROGBWSA-N
MW339.40 g/mol
LogP4.63
Rot. Bonds3

About 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile

2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile (PubChem CID 132603976) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile
PubChem CID132603976
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile
SMILESCCN1C(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C22H17N3O/c1-2-25-18(10-7-16-8-11-19(26)12-9-16)13-21(17(14-23)15-24)20-5-3-4-6-22(20)25/h3-13,26H,2H2,1H3/b10-7+
InChIKeyDNKPOWPXSWMTDL-JXMROGBWSA-N
XLogP4.63
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile
CID 176911718
2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione
CID 132511285
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenol
CID 52942315
4-(2-phenylethenyl)phenol
CID 157400568
2-(3-methylperoxyinden-1-ylidene)propanedinitrile
CID 143158103
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 9032665
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
1-ethyl-2-methylidene-3,1-benzoxazin-4-one
CID 155236220
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile?
The IUPAC name of 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile (CID 132603976) is 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile is CCN1C(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile?
The InChIKey is DNKPOWPXSWMTDL-JXMROGBWSA-N. The full InChI is InChI=1S/C22H17N3O/c1-2-25-18(10-7-16-8-11-19(26)12-9-16)13-21(17(14-23)15-24)20-5-3-4-6-22(20)25/h3-13,26H,2H2,1H3/b10-7+.
What are the key properties of 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile?
2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile has a molecular weight of 339.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile is sourced from PubChem (CID 132603976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).