4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide

C21H25FN2O4 — CID 76546951

IUPAC4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=Cc2ccc(OCCOCCOCCF)nc2)cc1
InChIInChI=1S/C21H25FN2O4/c1-23-21(25)19-7-4-17(5-8-19)2-3-18-6-9-20(24-16-18)28-15-14-27-13-12-26-11-10-22/h2-9,16H,10-15H2,1H3,(H,23,25)
InChIKeyCJSYVJLIEGNMOL-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.99
Rot. Bonds12

About 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide

4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide (PubChem CID 76546951) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide
PubChem CID76546951
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=Cc2ccc(OCCOCCOCCF)nc2)cc1
InChIInChI=1S/C21H25FN2O4/c1-23-21(25)19-7-4-17(5-8-19)2-3-18-6-9-20(24-16-18)28-15-14-27-13-12-26-11-10-22/h2-9,16H,10-15H2,1H3,(H,23,25)
InChIKeyCJSYVJLIEGNMOL-UHFFFAOYSA-N
XLogP2.99
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide (CID 76546951) is 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide is CNC(=O)c1ccc(C=Cc2ccc(OCCOCCOCCF)nc2)cc1.
What is the InChIKey of 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide?
The InChIKey is CJSYVJLIEGNMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-23-21(25)19-7-4-17(5-8-19)2-3-18-6-9-20(24-16-18)28-15-14-27-13-12-26-11-10-22/h2-9,16H,10-15H2,1H3,(H,23,25).
What are the key properties of 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide?
4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide has a molecular weight of 388.44 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylbenzamide is sourced from PubChem (CID 76546951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).