4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile

C18H14N2O2 — CID 10401953

IUPAC4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H14N2O2/c1-21-17-8-7-15(10-18(17)22-2)16(12-20)9-13-3-5-14(11-19)6-4-13/h3-10H,1-2H3/b16-9+
InChIKeyGXJWKVOXYULKCL-CXUHLZMHSA-N
MW290.32 g/mol
LogP3.64
Rot. Bonds4

About 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile

4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile (PubChem CID 10401953) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
PubChem CID10401953
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H14N2O2/c1-21-17-8-7-15(10-18(17)22-2)16(12-20)9-13-3-5-14(11-19)6-4-13/h3-10H,1-2H3/b16-9+
InChIKeyGXJWKVOXYULKCL-CXUHLZMHSA-N
XLogP3.64
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile (CID 10401953) is 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile is COc1ccc(/C(C#N)=C/c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile?
The InChIKey is GXJWKVOXYULKCL-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-21-17-8-7-15(10-18(17)22-2)16(12-20)9-13-3-5-14(11-19)6-4-13/h3-10H,1-2H3/b16-9+.
What are the key properties of 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile?
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile has a molecular weight of 290.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 10401953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).