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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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).