4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

C22H18N2O4 — CID 2475350

IUPAC4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O4/c1-14-9-19(20(25)12-26-18-6-3-16(11-23)4-7-18)15(2)24(14)17-5-8-21-22(10-17)28-13-27-21/h3-10H,12-13H2,1-2H3
InChIKeyXPZDEGLEXUALLX-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.96
Rot. Bonds5

About 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 2475350) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID2475350
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O4/c1-14-9-19(20(25)12-26-18-6-3-16(11-23)4-7-18)15(2)24(14)17-5-8-21-22(10-17)28-13-27-21/h3-10H,12-13H2,1-2H3
InChIKeyXPZDEGLEXUALLX-UHFFFAOYSA-N
XLogP3.96
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 2475350) is 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is XPZDEGLEXUALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-14-9-19(20(25)12-26-18-6-3-16(11-23)4-7-18)15(2)24(14)17-5-8-21-22(10-17)28-13-27-21/h3-10H,12-13H2,1-2H3.
What are the key properties of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 2475350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).