4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile

C21H22N2O2 — CID 153386859

IUPAC4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile
SMILESCC(=O)c1cc(/C=C/C2CCOCC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C21H22N2O2/c1-15-21(16(2)24)13-20(8-3-17-9-11-25-12-10-17)23(15)19-6-4-18(14-22)5-7-19/h3-8,13,17H,9-12H2,1-2H3/b8-3+
InChIKeyJKGVPWJTTDVHOK-FPYGCLRLSA-N
MW334.42 g/mol
LogP4.30
Rot. Bonds4

About 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile

4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile (PubChem CID 153386859) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile
PubChem CID153386859
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile
SMILESCC(=O)c1cc(/C=C/C2CCOCC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C21H22N2O2/c1-15-21(16(2)24)13-20(8-3-17-9-11-25-12-10-17)23(15)19-6-4-18(14-22)5-7-19/h3-8,13,17H,9-12H2,1-2H3/b8-3+
InChIKeyJKGVPWJTTDVHOK-FPYGCLRLSA-N
XLogP4.30
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile (CID 153386859) is 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile is CC(=O)c1cc(/C=C/C2CCOCC2)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile?
The InChIKey is JKGVPWJTTDVHOK-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-21(16(2)24)13-20(8-3-17-9-11-25-12-10-17)23(15)19-6-4-18(14-22)5-7-19/h3-8,13,17H,9-12H2,1-2H3/b8-3+.
What are the key properties of 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile?
4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile has a molecular weight of 334.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-2-methyl-5-[(E)-2-(oxan-4-yl)ethenyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).