2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane

C26H19F7O — CID 90864239

IUPAC2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2cc(F)c(-c3cc(F)c(Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H19F7O/c1-2-13-3-4-24(34-12-13)15-8-20(29)25(21(30)9-15)16-10-18(27)17(19(28)11-16)5-14-6-22(31)26(33)23(32)7-14/h2,6-11,13,24H,1,3-5,12H2
InChIKeyVTTMUDAGAWQYJH-UHFFFAOYSA-N
MW480.42 g/mol
LogP7.57
Rot. Bonds5

About 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane (PubChem CID 90864239) has the molecular formula C26H19F7O and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane
PubChem CID90864239
Molecular FormulaC26H19F7O
Molecular Weight480.42 g/mol
Exact Mass480.13
IUPAC Name2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2cc(F)c(-c3cc(F)c(Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H19F7O/c1-2-13-3-4-24(34-12-13)15-8-20(29)25(21(30)9-15)16-10-18(27)17(19(28)11-16)5-14-6-22(31)26(33)23(32)7-14/h2,6-11,13,24H,1,3-5,12H2
InChIKeyVTTMUDAGAWQYJH-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
CID 90888338
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
2-(3,4-difluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 15376160
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene
CID 122659421
5-cyclohexyl-2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxane
CID 134560859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane (CID 90864239) is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane is C=CC1CCC(c2cc(F)c(-c3cc(F)c(Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane?
The InChIKey is VTTMUDAGAWQYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7O/c1-2-13-3-4-24(34-12-13)15-8-20(29)25(21(30)9-15)16-10-18(27)17(19(28)11-16)5-14-6-22(31)26(33)23(32)7-14/h2,6-11,13,24H,1,3-5,12H2.
What are the key properties of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane?
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane has a molecular weight of 480.42 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methyl]phenyl]-3,5-difluorophenyl]-5-ethenyloxane is sourced from PubChem (CID 90864239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).