4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile

C22H17NO — CID 51349907

IUPAC4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile
SMILESN#CCCCc1oc(-c2ccccc2)cc1C#Cc1ccccc1
InChIInChI=1S/C22H17NO/c23-16-8-7-13-21-20(15-14-18-9-3-1-4-10-18)17-22(24-21)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13H2
InChIKeyZNZRHQLIKSMNRZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.19
Rot. Bonds4

About 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile

4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile (PubChem CID 51349907) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile
PubChem CID51349907
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile
SMILESN#CCCCc1oc(-c2ccccc2)cc1C#Cc1ccccc1
InChIInChI=1S/C22H17NO/c23-16-8-7-13-21-20(15-14-18-9-3-1-4-10-18)17-22(24-21)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13H2
InChIKeyZNZRHQLIKSMNRZ-UHFFFAOYSA-N
XLogP5.19
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5R)-5,7-diphenylhept-6-ynenitrile
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CID 150731469
(E)-6-[dimethyl(2-phenylethynyl)silyl]hex-5-enenitrile
CID 155931551
2-phenyl-5-[4-(2-phenylethynyl)phenyl]-1,3,4-oxadiazole
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CID 134977334

Frequently Asked Questions

What is the IUPAC name of 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile?
The IUPAC name of 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile (CID 51349907) is 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile.
What is the SMILES notation for 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile?
The canonical SMILES for 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile is N#CCCCc1oc(-c2ccccc2)cc1C#Cc1ccccc1.
What is the InChIKey of 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile?
The InChIKey is ZNZRHQLIKSMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO/c23-16-8-7-13-21-20(15-14-18-9-3-1-4-10-18)17-22(24-21)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13H2.
What are the key properties of 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile?
4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile has a molecular weight of 311.38 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenyl-3-(2-phenylethynyl)furan-2-yl]butanenitrile is sourced from PubChem (CID 51349907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).