4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile

C20H14N2O2 — CID 2217758

IUPAC4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
SMILESC#CCOc1ccc(OC)cc1/C=C(\C#N)c1ccc(C#N)cc1
InChIInChI=1S/C20H14N2O2/c1-3-10-24-20-9-8-19(23-2)12-17(20)11-18(14-22)16-6-4-15(13-21)5-7-16/h1,4-9,11-12H,10H2,2H3/b18-11+
InChIKeyMISRPRBNVXBJPE-WOJGMQOQSA-N
MW314.34 g/mol
LogP3.64
Rot. Bonds5

About 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile

4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile (PubChem CID 2217758) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
PubChem CID2217758
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
SMILESC#CCOc1ccc(OC)cc1/C=C(\C#N)c1ccc(C#N)cc1
InChIInChI=1S/C20H14N2O2/c1-3-10-24-20-9-8-19(23-2)12-17(20)11-18(14-22)16-6-4-15(13-21)5-7-16/h1,4-9,11-12H,10H2,2H3/b18-11+
InChIKeyMISRPRBNVXBJPE-WOJGMQOQSA-N
XLogP3.64
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2962774
4-[(E)-1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217757
4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 126374469
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299248
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 17272411
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile (CID 2217758) is 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile is C#CCOc1ccc(OC)cc1/C=C(\C#N)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The InChIKey is MISRPRBNVXBJPE-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-3-10-24-20-9-8-19(23-2)12-17(20)11-18(14-22)16-6-4-15(13-21)5-7-16/h1,4-9,11-12H,10H2,2H3/b18-11+.
What are the key properties of 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile has a molecular weight of 314.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-2-(5-methoxy-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 2217758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).