2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

C29H21N3O — CID 91995005

IUPAC2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1
InChIInChI=1S/C29H21N3O/c1-22-18-24(25(20-30)21-31)19-29(33-22)17-14-23-12-15-28(16-13-23)32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19H,1H3
InChIKeyODARNQWXSSLDLA-UHFFFAOYSA-N
MW427.51 g/mol
LogP7.33
Rot. Bonds5

About 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 91995005) has the molecular formula C29H21N3O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID91995005
Molecular FormulaC29H21N3O
Molecular Weight427.51 g/mol
Exact Mass427.17
IUPAC Name2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1
InChIInChI=1S/C29H21N3O/c1-22-18-24(25(20-30)21-31)19-29(33-22)17-14-23-12-15-28(16-13-23)32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19H,1H3
InChIKeyODARNQWXSSLDLA-UHFFFAOYSA-N
XLogP7.33
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 88874024
2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 138500579
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 139882953

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 91995005) is 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1.
What is the InChIKey of 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is ODARNQWXSSLDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O/c1-22-18-24(25(20-30)21-31)19-29(33-22)17-14-23-12-15-28(16-13-23)32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19H,1H3.
What are the key properties of 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 427.51 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 91995005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).