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

C29H24F3NO — CID 88963822

IUPAC2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine
SMILESCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)nc1
InChIInChI=1S/C29H24F3NO/c1-2-18-6-14-26(33-16-18)24-13-10-21(28(31)29(24)32)9-5-19-3-7-20(8-4-19)22-11-12-23(25(30)15-22)27-17-34-27/h3-4,6-8,10-16,27H,2,5,9,17H2,1H3
InChIKeyOOXITQDAEDSVKR-UHFFFAOYSA-N
MW459.51 g/mol
LogP7.25
Rot. Bonds7

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

2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine (PubChem CID 88963822) has the molecular formula C29H24F3NO and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine
PubChem CID88963822
Molecular FormulaC29H24F3NO
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine
SMILESCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)nc1
InChIInChI=1S/C29H24F3NO/c1-2-18-6-14-26(33-16-18)24-13-10-21(28(31)29(24)32)9-5-19-3-7-20(8-4-19)22-11-12-23(25(30)15-22)27-17-34-27/h3-4,6-8,10-16,27H,2,5,9,17H2,1H3
InChIKeyOOXITQDAEDSVKR-UHFFFAOYSA-N
XLogP7.25
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine?
The IUPAC name of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine (CID 88963822) is 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine.
What is the SMILES notation for 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine?
The canonical SMILES for 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine is CCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4)cc3)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine?
The InChIKey is OOXITQDAEDSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO/c1-2-18-6-14-26(33-16-18)24-13-10-21(28(31)29(24)32)9-5-19-3-7-20(8-4-19)22-11-12-23(25(30)15-22)27-17-34-27/h3-4,6-8,10-16,27H,2,5,9,17H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine?
2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine has a molecular weight of 459.51 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine is sourced from PubChem (CID 88963822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).