4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile

C25H18N2O3 — CID 54329118

IUPAC4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile
SMILESCOc1cc(CN2C(=O)c3ccccc3C2=O)ccc1C=Cc1ccc(C#N)cc1
InChIInChI=1S/C25H18N2O3/c1-30-23-14-19(16-27-24(28)21-4-2-3-5-22(21)25(27)29)11-13-20(23)12-10-17-6-8-18(15-26)9-7-17/h2-14H,16H2,1H3
InChIKeySXBYRPAYLOAJTN-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.53
Rot. Bonds5

About 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile

4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile (PubChem CID 54329118) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile
PubChem CID54329118
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile
SMILESCOc1cc(CN2C(=O)c3ccccc3C2=O)ccc1C=Cc1ccc(C#N)cc1
InChIInChI=1S/C25H18N2O3/c1-30-23-14-19(16-27-24(28)21-4-2-3-5-22(21)25(27)29)11-13-20(23)12-10-17-6-8-18(15-26)9-7-17/h2-14H,16H2,1H3
InChIKeySXBYRPAYLOAJTN-UHFFFAOYSA-N
XLogP4.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]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 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile (CID 54329118) is 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile is COc1cc(CN2C(=O)c3ccccc3C2=O)ccc1C=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile?
The InChIKey is SXBYRPAYLOAJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c1-30-23-14-19(16-27-24(28)21-4-2-3-5-22(21)25(27)29)11-13-20(23)12-10-17-6-8-18(15-26)9-7-17/h2-14H,16H2,1H3.
What are the key properties of 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile?
4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile has a molecular weight of 394.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile is sourced from PubChem (CID 54329118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).