2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

C26H21F5O3 — CID 122577221

IUPAC2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C26H21F5O3/c1-2-3-16-14-32-25(33-15-16)17-4-7-19(8-5-17)26(30,31)34-20-9-10-21(23(28)13-20)18-6-11-22(27)24(29)12-18/h2-13,16,25H,14-15H2,1H3/b3-2+
InChIKeyLVWSDWQFAMQUQL-NSCUHMNNSA-N
MW476.44 g/mol
LogP7.14
Rot. Bonds6

About 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 122577221) has the molecular formula C26H21F5O3 and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID122577221
Molecular FormulaC26H21F5O3
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C26H21F5O3/c1-2-3-16-14-32-25(33-15-16)17-4-7-19(8-5-17)26(30,31)34-20-9-10-21(23(28)13-20)18-6-11-22(27)24(29)12-18/h2-13,16,25H,14-15H2,1H3/b3-2+
InChIKeyLVWSDWQFAMQUQL-NSCUHMNNSA-N
XLogP7.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577244
2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
CID 123219174
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
CID 129159549
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 122500637
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734599
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330129
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine
CID 58383592
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 122577221) is 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is LVWSDWQFAMQUQL-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H21F5O3/c1-2-3-16-14-32-25(33-15-16)17-4-7-19(8-5-17)26(30,31)34-20-9-10-21(23(28)13-20)18-6-11-22(27)24(29)12-18/h2-13,16,25H,14-15H2,1H3/b3-2+.
What are the key properties of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 476.44 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 122577221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).