[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate

C21H23BrFNO5 — CID 90977790

IUPAC[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIInChI=1S/C21H23BrFNO5/c1-16(25)29-19-6-4-17(5-7-19)2-3-18-14-20(22)21(24-15-18)28-13-12-27-11-10-26-9-8-23/h2-7,14-15H,8-13H2,1H3
InChIKeyULACWBBZYYDXCU-UHFFFAOYSA-N
MW468.32 g/mol
LogP4.32
Rot. Bonds12

About [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate

[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate (PubChem CID 90977790) has the molecular formula C21H23BrFNO5 and a molecular weight of 468.32 g/mol. Its IUPAC name is [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate
PubChem CID90977790
Molecular FormulaC21H23BrFNO5
Molecular Weight468.32 g/mol
Exact Mass467.07
IUPAC Name[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIInChI=1S/C21H23BrFNO5/c1-16(25)29-19-6-4-17(5-7-19)2-3-18-14-20(22)21(24-15-18)28-13-12-27-11-10-26-9-8-23/h2-7,14-15H,8-13H2,1H3
InChIKeyULACWBBZYYDXCU-UHFFFAOYSA-N
XLogP4.32
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
CID 91048351
[4-[(Z)-3-(2-ethoxyethoxy)prop-1-enyl]phenyl] acetate
CID 70069223
5-bromo-6-(2-methoxyethoxy)pyridine-3-carbaldehyde
CID 141397740
4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl](18F)aniline
CID 155928980
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
[5-[2-(2-fluoroethoxy)ethoxy]-2-pyridinyl]methyl acetate
CID 122423779
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate (CID 90977790) is [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate is CC(=O)Oc1ccc(C=Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1.
What is the InChIKey of [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate?
The InChIKey is ULACWBBZYYDXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFNO5/c1-16(25)29-19-6-4-17(5-7-19)2-3-18-14-20(22)21(24-15-18)28-13-12-27-11-10-26-9-8-23/h2-7,14-15H,8-13H2,1H3.
What are the key properties of [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate?
[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate has a molecular weight of 468.32 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate is sourced from PubChem (CID 90977790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).