1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene

C25H22F4O2 — CID 58995758

IUPAC1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=Cc1ccc(-c2ccc(OC(F)(F)CCc3ccc(OCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C25H22F4O2/c1-3-17-5-7-18(8-6-17)19-9-12-21(13-10-19)31-25(28,29)16-15-20-11-14-22(30-4-2)24(27)23(20)26/h3,5-14H,1,4,15-16H2,2H3
InChIKeyBROAJXKIPYTVOP-UHFFFAOYSA-N
MW430.44 g/mol
LogP7.28
Rot. Bonds9

About 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene

1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 58995758) has the molecular formula C25H22F4O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID58995758
Molecular FormulaC25H22F4O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=Cc1ccc(-c2ccc(OC(F)(F)CCc3ccc(OCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C25H22F4O2/c1-3-17-5-7-18(8-6-17)19-9-12-21(13-10-19)31-25(28,29)16-15-20-11-14-22(30-4-2)24(27)23(20)26/h3,5-14H,1,4,15-16H2,2H3
InChIKeyBROAJXKIPYTVOP-UHFFFAOYSA-N
XLogP7.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
CID 58995783
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene
CID 143115108
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
CID 118858718
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000
1-(chloromethyl)-4-ethenyl-2-ethoxybenzene
CID 89427722
1-(4-ethenylphenyl)-4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 77470460
4-ethenyl-2-ethoxy-1-methoxybenzene
CID 11665489

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene (CID 58995758) is 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene is C=Cc1ccc(-c2ccc(OC(F)(F)CCc3ccc(OCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is BROAJXKIPYTVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4O2/c1-3-17-5-7-18(8-6-17)19-9-12-21(13-10-19)31-25(28,29)16-15-20-11-14-22(30-4-2)24(27)23(20)26/h3,5-14H,1,4,15-16H2,2H3.
What are the key properties of 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene?
1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 430.44 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 58995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).