4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile

C18H22N2O2 — CID 46889766

IUPAC4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile
SMILESCCc1cn(CCOC)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2/c1-4-15-13-20(10-11-21-3)17(5-2)18(15)22-16-8-6-14(12-19)7-9-16/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyHIXYYZZHNKFDHY-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.92
Rot. Bonds7

About 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile

4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile (PubChem CID 46889766) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile
PubChem CID46889766
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile
SMILESCCc1cn(CCOC)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2/c1-4-15-13-20(10-11-21-3)17(5-2)18(15)22-16-8-6-14(12-19)7-9-16/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyHIXYYZZHNKFDHY-UHFFFAOYSA-N
XLogP3.92
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile?
The IUPAC name of 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile (CID 46889766) is 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile is CCc1cn(CCOC)c(CC)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile?
The InChIKey is HIXYYZZHNKFDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-15-13-20(10-11-21-3)17(5-2)18(15)22-16-8-6-14(12-19)7-9-16/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile?
4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diethyl-1-(2-methoxyethyl)pyrrol-3-yl]oxybenzonitrile is sourced from PubChem (CID 46889766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).