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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Related Compounds

3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
3-[(E)-2-(furan-2-yl)ethenyl]-2-hydroxybenzonitrile
CID 178068624
1,3-dimethoxy-5-[(E)-2-[2-[(E)-2-[2-[tris[2-[(E)-2-[2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 22630542
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
CID 118720095
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-[(Z)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 6604874
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879

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).