2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile

C27H23NO4 — CID 138632552

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile
SMILESC=Cc1c(OC)cc(/C=C/c2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OC
InChIInChI=1S/C27H23NO4/c1-4-21-25(29-2)14-18(15-26(21)30-3)8-9-19-6-5-7-22(23(19)17-28)20-10-11-24-27(16-20)32-13-12-31-24/h4-11,14-16H,1,12-13H2,2-3H3/b9-8+
InChIKeyQGTHQUCKYHOBQW-CMDGGOBGSA-N
MW425.48 g/mol
LogP5.83
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile (PubChem CID 138632552) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile
PubChem CID138632552
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile
SMILESC=Cc1c(OC)cc(/C=C/c2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OC
InChIInChI=1S/C27H23NO4/c1-4-21-25(29-2)14-18(15-26(21)30-3)8-9-19-6-5-7-22(23(19)17-28)20-10-11-24-27(16-20)32-13-12-31-24/h4-11,14-16H,1,12-13H2,2-3H3/b9-8+
InChIKeyQGTHQUCKYHOBQW-CMDGGOBGSA-N
XLogP5.83
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile (CID 138632552) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile is C=Cc1c(OC)cc(/C=C/c2cccc(-c3ccc4c(c3)OCCO4)c2C#N)cc1OC.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile?
The InChIKey is QGTHQUCKYHOBQW-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H23NO4/c1-4-21-25(29-2)14-18(15-26(21)30-3)8-9-19-6-5-7-22(23(19)17-28)20-10-11-24-27(16-20)32-13-12-31-24/h4-11,14-16H,1,12-13H2,2-3H3/b9-8+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile has a molecular weight of 425.48 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 138632552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).