1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene

C24H17F7O2 — CID 118858629

IUPAC1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(OCC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C24H17F7O2/c1-2-3-4-14-5-7-15(8-6-14)17-9-10-20(23(29)21(17)27)32-13-24(30,31)33-16-11-18(25)22(28)19(26)12-16/h2,5-12H,1,3-4,13H2
InChIKeyTVFULRXSKWFEHQ-UHFFFAOYSA-N
MW470.38 g/mol
LogP7.22
Rot. Bonds9

About 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene

1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene (PubChem CID 118858629) has the molecular formula C24H17F7O2 and a molecular weight of 470.38 g/mol. Its IUPAC name is 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene
PubChem CID118858629
Molecular FormulaC24H17F7O2
Molecular Weight470.38 g/mol
Exact Mass470.11
IUPAC Name1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(OCC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C24H17F7O2/c1-2-3-4-14-5-7-15(8-6-14)17-9-10-20(23(29)21(17)27)32-13-24(30,31)33-16-11-18(25)22(28)19(26)12-16/h2,5-12H,1,3-4,13H2
InChIKeyTVFULRXSKWFEHQ-UHFFFAOYSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 58383679
5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037337
5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222318
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene?
The IUPAC name of 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene (CID 118858629) is 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene is C=CCCc1ccc(-c2ccc(OCC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene?
The InChIKey is TVFULRXSKWFEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7O2/c1-2-3-4-14-5-7-15(8-6-14)17-9-10-20(23(29)21(17)27)32-13-24(30,31)33-16-11-18(25)22(28)19(26)12-16/h2,5-12H,1,3-4,13H2.
What are the key properties of 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene?
1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene has a molecular weight of 470.38 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylphenyl)-4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]-2,3-difluorobenzene is sourced from PubChem (CID 118858629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).