3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile

C17H15NO3 — CID 178068647

IUPAC3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile
SMILESCOc1cc(/C=C/c2cccc(C#N)c2O)cc(OC)c1
InChIInChI=1S/C17H15NO3/c1-20-15-8-12(9-16(10-15)21-2)6-7-13-4-3-5-14(11-18)17(13)19/h3-10,19H,1-2H3/b7-6+
InChIKeyKNGHVDUQUIVUEJ-VOTSOKGWSA-N
MW281.31 g/mol
LogP3.45
Rot. Bonds4

About 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile

3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile (PubChem CID 178068647) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile
PubChem CID178068647
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile
SMILESCOc1cc(/C=C/c2cccc(C#N)c2O)cc(OC)c1
InChIInChI=1S/C17H15NO3/c1-20-15-8-12(9-16(10-15)21-2)6-7-13-4-3-5-14(11-18)17(13)19/h3-10,19H,1-2H3/b7-6+
InChIKeyKNGHVDUQUIVUEJ-VOTSOKGWSA-N
XLogP3.45
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile (CID 178068647) is 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile is COc1cc(/C=C/c2cccc(C#N)c2O)cc(OC)c1.
What is the InChIKey of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile?
The InChIKey is KNGHVDUQUIVUEJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-15-8-12(9-16(10-15)21-2)6-7-13-4-3-5-14(11-18)17(13)19/h3-10,19H,1-2H3/b7-6+.
What are the key properties of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile?
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 178068647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).