2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane

C26H21F5O2 — CID 122500751

IUPAC2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane
SMILESC=COCC1CCC(c2ccc(-c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H21F5O2/c1-2-32-13-15-3-8-25(33-14-15)16-4-6-19(21(28)9-16)18-11-23(30)26(24(31)12-18)17-5-7-20(27)22(29)10-17/h2,4-7,9-12,15,25H,1,3,8,13-14H2
InChIKeyQXEAXFRUXAVIBP-UHFFFAOYSA-N
MW460.44 g/mol
LogP7.34
Rot. Bonds6

About 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane

2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane (PubChem CID 122500751) has the molecular formula C26H21F5O2 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane
PubChem CID122500751
Molecular FormulaC26H21F5O2
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane
SMILESC=COCC1CCC(c2ccc(-c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H21F5O2/c1-2-32-13-15-3-8-25(33-14-15)16-4-6-19(21(28)9-16)18-11-23(30)26(24(31)12-18)17-5-7-20(27)22(29)10-17/h2,4-7,9-12,15,25H,1,3,8,13-14H2
InChIKeyQXEAXFRUXAVIBP-UHFFFAOYSA-N
XLogP7.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-[(4-ethyl-2,6-difluorophenoxy)methyl]oxane
CID 159667374
[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
CID 122500565
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
CID 122500556
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
CID 126764826
4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile
CID 122500831
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane
CID 160790995
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344046
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane (CID 122500751) is 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane is C=COCC1CCC(c2ccc(-c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane?
The InChIKey is QXEAXFRUXAVIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5O2/c1-2-32-13-15-3-8-25(33-14-15)16-4-6-19(21(28)9-16)18-11-23(30)26(24(31)12-18)17-5-7-20(27)22(29)10-17/h2,4-7,9-12,15,25H,1,3,8,13-14H2.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane?
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane has a molecular weight of 460.44 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane is sourced from PubChem (CID 122500751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).