5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine

C29H22F3NO — CID 88963665

IUPAC5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine
SMILESCCc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)cc4F)cc3)c(F)c2F)cn1
InChIInChI=1S/C29H22F3NO/c1-2-23-12-9-22(16-33-23)25-14-10-20(28(31)29(25)32)8-5-18-3-6-19(7-4-18)24-13-11-21(15-26(24)30)27-17-34-27/h3-16,27H,2,17H2,1H3/b8-5+
InChIKeyHPFOPVLNFYAHEY-VMPITWQZSA-N
MW457.50 g/mol
LogP7.64
Rot. Bonds6

About 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine

5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine (PubChem CID 88963665) has the molecular formula C29H22F3NO and a molecular weight of 457.50 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine.

Molecular Properties

Compound Name5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine
PubChem CID88963665
Molecular FormulaC29H22F3NO
Molecular Weight457.50 g/mol
Exact Mass457.17
IUPAC Name5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine
SMILESCCc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)cc4F)cc3)c(F)c2F)cn1
InChIInChI=1S/C29H22F3NO/c1-2-23-12-9-22(16-33-23)25-14-10-20(28(31)29(25)32)8-5-18-3-6-19(7-4-18)24-13-11-21(15-26(24)30)27-17-34-27/h3-16,27H,2,17H2,1H3/b8-5+
InChIKeyHPFOPVLNFYAHEY-VMPITWQZSA-N
XLogP7.64
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine?
The IUPAC name of 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine (CID 88963665) is 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine.
What is the SMILES notation for 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine?
The canonical SMILES for 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine is CCc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(C5CO5)cc4F)cc3)c(F)c2F)cn1.
What is the InChIKey of 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine?
The InChIKey is HPFOPVLNFYAHEY-VMPITWQZSA-N. The full InChI is InChI=1S/C29H22F3NO/c1-2-23-12-9-22(16-33-23)25-14-10-20(28(31)29(25)32)8-5-18-3-6-19(7-4-18)24-13-11-21(15-26(24)30)27-17-34-27/h3-16,27H,2,17H2,1H3/b8-5+.
What are the key properties of 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine?
5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine has a molecular weight of 457.50 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-[(E)-2-[4-[2-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethenyl]phenyl]-2-ethylpyridine is sourced from PubChem (CID 88963665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).