2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile

C26H20N4O3 — CID 23509211

IUPAC2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(N(c2ccccc2)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C26H20N4O3/c27-14-20(15-28)26(16-29)19-6-8-22(9-7-19)30(21-4-2-1-3-5-21)23-10-12-25(13-11-23)33-18-24(32)17-31/h1-13,24,31-32H,17-18H2
InChIKeyRWGRZHIPTNJCKT-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile

2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 23509211) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID23509211
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(N(c2ccccc2)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C26H20N4O3/c27-14-20(15-28)26(16-29)19-6-8-22(9-7-19)30(21-4-2-1-3-5-21)23-10-12-25(13-11-23)33-18-24(32)17-31/h1-13,24,31-32H,17-18H2
InChIKeyRWGRZHIPTNJCKT-UHFFFAOYSA-N
XLogP4.21
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 59739338
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
CID 59739429
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
2-[4-(N-(4-formylphenyl)anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 11793799
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 58892575
actinium;3-phenoxypropane-1,2-diol
CID 22981458
2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 102217370

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile (CID 23509211) is 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(N(c2ccccc2)c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is RWGRZHIPTNJCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c27-14-20(15-28)26(16-29)19-6-8-22(9-7-19)30(21-4-2-1-3-5-21)23-10-12-25(13-11-23)33-18-24(32)17-31/h1-13,24,31-32H,17-18H2.
What are the key properties of 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 436.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 23509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).