2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile

C25H23N3O — CID 175361903

IUPAC2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile
SMILESCC1=C(C2C=CC=CO2)C(C=Cc2ccc(N(C)C)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H23N3O/c1-18-14-21(22(16-26)17-27)15-20(25(18)24-6-4-5-13-29-24)10-7-19-8-11-23(12-9-19)28(2)3/h4-13,15,24H,14H2,1-3H3
InChIKeyAHGYIWWZOJQFCF-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.22
Rot. Bonds4

About 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile

2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile (PubChem CID 175361903) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile
PubChem CID175361903
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile
SMILESCC1=C(C2C=CC=CO2)C(C=Cc2ccc(N(C)C)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H23N3O/c1-18-14-21(22(16-26)17-27)15-20(25(18)24-6-4-5-13-29-24)10-7-19-8-11-23(12-9-19)28(2)3/h4-13,15,24H,14H2,1-3H3
InChIKeyAHGYIWWZOJQFCF-UHFFFAOYSA-N
XLogP5.22
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methylpyran-4-ylidene]propanedinitrile
CID 90773199
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 102370436
4-[(E)-2-(4,5-dimethylcyclohexa-1,4-dien-1-yl)ethenyl]-N,N-dimethylaniline
CID 23583812
2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methylpyran-4-ylidene]acetonitrile
CID 150687593
2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102145224

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile (CID 175361903) is 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile is CC1=C(C2C=CC=CO2)C(C=Cc2ccc(N(C)C)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile?
The InChIKey is AHGYIWWZOJQFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-18-14-21(22(16-26)17-27)15-20(25(18)24-6-4-5-13-29-24)10-7-19-8-11-23(12-9-19)28(2)3/h4-13,15,24H,14H2,1-3H3.
What are the key properties of 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile?
2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile has a molecular weight of 381.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(dimethylamino)phenyl]ethenyl]-5-methyl-4-(2H-pyran-2-yl)cyclohexa-2,4-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 175361903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).