2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile

C24H14Br2N2O3 — CID 168873350

IUPAC2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cc(Br)ccc2O)OC(/C=C/c2cc(Br)ccc2O)=C1
InChIInChI=1S/C24H14Br2N2O3/c25-19-3-7-23(29)15(9-19)1-5-21-11-17(18(13-27)14-28)12-22(31-21)6-2-16-10-20(26)4-8-24(16)30/h1-12,29-30H/b5-1+,6-2+
InChIKeyIITJJOCANDLRIB-IJIVKGSJSA-N
MW538.20 g/mol
LogP6.49
Rot. Bonds4

About 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 168873350) has the molecular formula C24H14Br2N2O3 and a molecular weight of 538.20 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID168873350
Molecular FormulaC24H14Br2N2O3
Molecular Weight538.20 g/mol
Exact Mass535.94
IUPAC Name2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cc(Br)ccc2O)OC(/C=C/c2cc(Br)ccc2O)=C1
InChIInChI=1S/C24H14Br2N2O3/c25-19-3-7-23(29)15(9-19)1-5-21-11-17(18(13-27)14-28)12-22(31-21)6-2-16-10-20(26)4-8-24(16)30/h1-12,29-30H/b5-1+,6-2+
InChIKeyIITJJOCANDLRIB-IJIVKGSJSA-N
XLogP6.49
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.20
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 168873350) is 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2cc(Br)ccc2O)OC(/C=C/c2cc(Br)ccc2O)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is IITJJOCANDLRIB-IJIVKGSJSA-N. The full InChI is InChI=1S/C24H14Br2N2O3/c25-19-3-7-23(29)15(9-19)1-5-21-11-17(18(13-27)14-28)12-22(31-21)6-2-16-10-20(26)4-8-24(16)30/h1-12,29-30H/b5-1+,6-2+.
What are the key properties of 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 538.20 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 168873350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).