4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile

C21H21NO2 — CID 177466610

IUPAC4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile
SMILESCCCCCC1Oc2ccccc2O/C1=C/c1ccc(C#N)cc1
InChIInChI=1S/C21H21NO2/c1-2-3-4-7-20-21(14-16-10-12-17(15-22)13-11-16)24-19-9-6-5-8-18(19)23-20/h5-6,8-14,20H,2-4,7H2,1H3/b21-14+
InChIKeyVVWPNQACIUNSGD-KGENOOAVSA-N
MW319.40 g/mol
LogP5.32
Rot. Bonds5

About 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile

4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile (PubChem CID 177466610) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile
PubChem CID177466610
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile
SMILESCCCCCC1Oc2ccccc2O/C1=C/c1ccc(C#N)cc1
InChIInChI=1S/C21H21NO2/c1-2-3-4-7-20-21(14-16-10-12-17(15-22)13-11-16)24-19-9-6-5-8-18(19)23-20/h5-6,8-14,20H,2-4,7H2,1H3/b21-14+
InChIKeyVVWPNQACIUNSGD-KGENOOAVSA-N
XLogP5.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]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-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile (CID 177466610) is 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile is CCCCCC1Oc2ccccc2O/C1=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile?
The InChIKey is VVWPNQACIUNSGD-KGENOOAVSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-3-4-7-20-21(14-16-10-12-17(15-22)13-11-16)24-19-9-6-5-8-18(19)23-20/h5-6,8-14,20H,2-4,7H2,1H3/b21-14+.
What are the key properties of 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile?
4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile has a molecular weight of 319.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-pentyl-1,4-benzodioxin-3-ylidene)methyl]benzonitrile is sourced from PubChem (CID 177466610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).