2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C26H21N3O2 — CID 90194284

IUPAC2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCOc1cc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)ccc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C26H21N3O2/c1-18-13-22(23(16-27)17-28)15-25(31-18)12-7-20-4-9-21(26(14-20)30-2)8-3-19-5-10-24(29)11-6-19/h3-15H,29H2,1-2H3/b8-3+,12-7+
InChIKeyDOVGNRKLLUVYEI-KFXZBRJJSA-N
MW407.47 g/mol
LogP5.62
Rot. Bonds5

About 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 90194284) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID90194284
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCOc1cc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)ccc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C26H21N3O2/c1-18-13-22(23(16-27)17-28)15-25(31-18)12-7-20-4-9-21(26(14-20)30-2)8-3-19-5-10-24(29)11-6-19/h3-15H,29H2,1-2H3/b8-3+,12-7+
InChIKeyDOVGNRKLLUVYEI-KFXZBRJJSA-N
XLogP5.62
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid
CID 132991852
2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
CID 101488664
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;propane
CID 90729322
2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 132603553
2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 168873350
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 101491322
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 53245822
4-[2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diamine
CID 86013631

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 90194284) is 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is COc1cc(/C=C/C2=CC(=C(C#N)C#N)C=C(C)O2)ccc1/C=C/c1ccc(N)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is DOVGNRKLLUVYEI-KFXZBRJJSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-18-13-22(23(16-27)17-28)15-25(31-18)12-7-20-4-9-21(26(14-20)30-2)8-3-19-5-10-24(29)11-6-19/h3-15H,29H2,1-2H3/b8-3+,12-7+.
What are the key properties of 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 407.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 90194284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).