2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

C27H21F7O4 — CID 122577244

IUPAC2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)cc2)OC1
InChIInChI=1S/C27H21F7O4/c1-2-3-16-14-35-25(36-15-16)18-4-8-20(9-5-18)26(30,31)37-21-10-6-17(7-11-21)19-12-22(28)24(23(29)13-19)38-27(32,33)34/h2-13,16,25H,14-15H2,1H3/b3-2+
InChIKeyRECYEIISNVUWQA-NSCUHMNNSA-N
MW542.45 g/mol
LogP7.90
Rot. Bonds7

About 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 122577244) has the molecular formula C27H21F7O4 and a molecular weight of 542.45 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID122577244
Molecular FormulaC27H21F7O4
Molecular Weight542.45 g/mol
Exact Mass542.13
IUPAC Name2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)cc2)OC1
InChIInChI=1S/C27H21F7O4/c1-2-3-16-14-35-25(36-15-16)18-4-8-20(9-5-18)26(30,31)37-21-10-6-17(7-11-21)19-12-22(28)24(23(29)13-19)38-27(32,33)34/h2-13,16,25H,14-15H2,1H3/b3-2+
InChIKeyRECYEIISNVUWQA-NSCUHMNNSA-N
XLogP7.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577221
2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
CID 123219174
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methoxy]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 122577146
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 122577270
2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane
CID 122577097
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123528854
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 129170938
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 122500637
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
CID 123391679
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734599
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 122577244) is 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)cc2)OC1.
What is the InChIKey of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is RECYEIISNVUWQA-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H21F7O4/c1-2-3-16-14-35-25(36-15-16)18-4-8-20(9-5-18)26(30,31)37-21-10-6-17(7-11-21)19-12-22(28)24(23(29)13-19)38-27(32,33)34/h2-13,16,25H,14-15H2,1H3/b3-2+.
What are the key properties of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 542.45 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 122577244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).