3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile

C24H18N2O2 — CID 4304437

IUPAC3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2cccc(C#N)c2)ccc1OCc1ccccc1
InChIInChI=1S/C24H18N2O2/c1-27-24-14-19(10-11-23(24)28-17-18-6-3-2-4-7-18)12-22(16-26)21-9-5-8-20(13-21)15-25/h2-14H,17H2,1H3
InChIKeyFEIYCTDHOGUVIL-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.21
Rot. Bonds6

About 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile

3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile (PubChem CID 4304437) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
PubChem CID4304437
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
SMILESCOc1cc(C=C(C#N)c2cccc(C#N)c2)ccc1OCc1ccccc1
InChIInChI=1S/C24H18N2O2/c1-27-24-14-19(10-11-23(24)28-17-18-6-3-2-4-7-18)12-22(16-26)21-9-5-8-20(13-21)15-25/h2-14H,17H2,1H3
InChIKeyFEIYCTDHOGUVIL-UHFFFAOYSA-N
XLogP5.21
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.21
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

(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 7126688
3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]benzonitrile
CID 2243607
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 3318126
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile (CID 4304437) is 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile is COc1cc(C=C(C#N)c2cccc(C#N)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile?
The InChIKey is FEIYCTDHOGUVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c1-27-24-14-19(10-11-23(24)28-17-18-6-3-2-4-7-18)12-22(16-26)21-9-5-8-20(13-21)15-25/h2-14H,17H2,1H3.
What are the key properties of 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile?
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 4304437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).