4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile

C20H18N2O2 — CID 122177778

IUPAC4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C20H18N2O2/c21-16-17-4-8-19(9-5-17)23-14-3-15-24-20-10-6-18(7-11-20)22-12-1-2-13-22/h1-2,4-13H,3,14-15H2
InChIKeyOQRJGAASRJXDOW-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.20
Rot. Bonds7

About 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile

4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile (PubChem CID 122177778) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile
PubChem CID122177778
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C20H18N2O2/c21-16-17-4-8-19(9-5-17)23-14-3-15-24-20-10-6-18(7-11-20)22-12-1-2-13-22/h1-2,4-13H,3,14-15H2
InChIKeyOQRJGAASRJXDOW-UHFFFAOYSA-N
XLogP4.20
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.20
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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Related Compounds

1-[4-[3-(3-bromophenoxy)propoxy]phenyl]pyrrole
CID 122177772
CID 88918404
CID 88918404
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
CID 43289580
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
4-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]benzonitrile
CID 138486509

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile (CID 122177778) is 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile is N#Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile?
The InChIKey is OQRJGAASRJXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c21-16-17-4-8-19(9-5-17)23-14-3-15-24-20-10-6-18(7-11-20)22-12-1-2-13-22/h1-2,4-13H,3,14-15H2.
What are the key properties of 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile?
4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile is sourced from PubChem (CID 122177778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).