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

C18H22N2O2 — CID 46889847

IUPAC4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile
SMILESCCc1cn(CCCO)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2/c1-3-15-13-20(10-5-11-21)17(4-2)18(15)22-16-8-6-14(12-19)7-9-16/h6-9,13,21H,3-5,10-11H2,1-2H3
InChIKeyWZURIUYCIOUPEI-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.66
Rot. Bonds7

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

4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile (PubChem CID 46889847) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile
PubChem CID46889847
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile
SMILESCCc1cn(CCCO)c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2/c1-3-15-13-20(10-5-11-21)17(4-2)18(15)22-16-8-6-14(12-19)7-9-16/h6-9,13,21H,3-5,10-11H2,1-2H3
InChIKeyWZURIUYCIOUPEI-UHFFFAOYSA-N
XLogP3.66
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777739
4-(2,4-diethyl-1H-pyrrol-3-yloxy)benzonitrile
CID 46889764
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 73297279
4-(2,4-diethyl-1-(2-hydroxyethyl)-1H-pyrrol-3-yloxy)benzonitrile
CID 46889765
4-(2,4-diethyl-1-(2-methoxyethyl)-1H-pyrrol-3-yloxy)benzonitrile
CID 46889766
2-(3-(4-cyanophenoxy)-2,4-diethyl-1H-pyrrol-1-yl)acetamide
CID 46889804
2-(3-(4-cyanophenoxy)-2,4-diethyl-1H-pyrrol-1-yl)-N-methylacetamide
CID 46889805
2-(3-(4-cyanophenoxy)-2,4-diethyl-1H-pyrrol-1-yl)-N,N-dimethylacetamide
CID 46889806
4-(2,4-diethyl-1-(methylsulfonylmethyl)-1H-pyrrol-3-yloxy)benzonitrile
CID 46889807
2-(3-(4-cyanophenoxy)-2,4-dicyclopropyl-1H-pyrrol-1-yl)-N-methylacetamide
CID 46889848
4-(2,4-dicyclopropyl-1-(methylsulfonylmethyl)-1H-pyrrol-3-yloxy)benzonitrile
CID 46889849
2-Benzyl-5-(2-pyrrolidin-1-yl-ethoxy)-pyridine
CID 10850487

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile?
The IUPAC name of 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile (CID 46889847) is 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile is CCc1cn(CCCO)c(CC)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile?
The InChIKey is WZURIUYCIOUPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-15-13-20(10-5-11-21)17(4-2)18(15)22-16-8-6-14(12-19)7-9-16/h6-9,13,21H,3-5,10-11H2,1-2H3.
What are the key properties of 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile?
4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diethyl-1-(3-hydroxypropyl)pyrrol-3-yl]oxybenzonitrile is sourced from PubChem (CID 46889847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).