(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile

C24H21NO3 — CID 134137612

IUPAC(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(C#N)=C/c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C24H21NO3/c1-26-23-13-20(14-24(15-23)27-2)21(16-25)12-18-8-10-22(11-9-18)28-17-19-6-4-3-5-7-19/h3-15H,17H2,1-2H3/b21-12+
InChIKeyNGYJUCHVHRYXDJ-CIAFOILYSA-N
MW371.44 g/mol
LogP5.35
Rot. Bonds7

About (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile

(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 134137612) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID134137612
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(C#N)=C/c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C24H21NO3/c1-26-23-13-20(14-24(15-23)27-2)21(16-25)12-18-8-10-22(11-9-18)28-17-19-6-4-3-5-7-19/h3-15H,17H2,1-2H3/b21-12+
InChIKeyNGYJUCHVHRYXDJ-CIAFOILYSA-N
XLogP5.35
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile (CID 134137612) is (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile is COc1cc(OC)cc(/C(C#N)=C/c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is NGYJUCHVHRYXDJ-CIAFOILYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-26-23-13-20(14-24(15-23)27-2)21(16-25)12-18-8-10-22(11-9-18)28-17-19-6-4-3-5-7-19/h3-15H,17H2,1-2H3/b21-12+.
What are the key properties of (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile?
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 371.44 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 134137612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).