2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C21H14N2O2 — CID 86637633

IUPAC2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(O)c3ccccc23)O1
InChIInChI=1S/C21H14N2O2/c1-14-10-16(17(12-22)13-23)11-18(25-14)8-6-15-7-9-21(24)20-5-3-2-4-19(15)20/h2-11,24H,1H3/b8-6+
InChIKeyYAPFXFGAIBFMEO-SOFGYWHQSA-N
MW326.36 g/mol
LogP4.72
Rot. Bonds2

About 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 86637633) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID86637633
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(O)c3ccccc23)O1
InChIInChI=1S/C21H14N2O2/c1-14-10-16(17(12-22)13-23)11-18(25-14)8-6-15-7-9-21(24)20-5-3-2-4-19(15)20/h2-11,24H,1H3/b8-6+
InChIKeyYAPFXFGAIBFMEO-SOFGYWHQSA-N
XLogP4.72
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 86637633) is 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(O)c3ccccc23)O1.
What is the InChIKey of 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is YAPFXFGAIBFMEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H14N2O2/c1-14-10-16(17(12-22)13-23)11-18(25-14)8-6-15-7-9-21(24)20-5-3-2-4-19(15)20/h2-11,24H,1H3/b8-6+.
What are the key properties of 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 326.36 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 86637633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).