4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile

C19H16N2O2 — CID 122177701

IUPAC4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C19H16N2O2/c20-15-16-3-7-18(8-4-16)22-13-14-23-19-9-5-17(6-10-19)21-11-1-2-12-21/h1-12H,13-14H2
InChIKeyNNSKVZOPKDTBGQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.81
Rot. Bonds6

About 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile

4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile (PubChem CID 122177701) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile
PubChem CID122177701
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C19H16N2O2/c20-15-16-3-7-18(8-4-16)22-13-14-23-19-9-5-17(6-10-19)21-11-1-2-12-21/h1-12H,13-14H2
InChIKeyNNSKVZOPKDTBGQ-UHFFFAOYSA-N
XLogP3.81
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile (CID 122177701) is 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile is N#Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile?
The InChIKey is NNSKVZOPKDTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c20-15-16-3-7-18(8-4-16)22-13-14-23-19-9-5-17(6-10-19)21-11-1-2-12-21/h1-12H,13-14H2.
What are the key properties of 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile?
4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-pyrrol-1-ylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 122177701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).