5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane

C29H25F7O2 — CID 59247063

IUPAC5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
SMILESCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C29H25F7O2/c1-2-3-4-17-15-37-28(38-16-17)19-6-8-21(25(31)12-19)18-5-7-22(24(30)11-18)20-13-26(32)23(27(33)14-20)9-10-29(34,35)36/h5-14,17,28H,2-4,15-16H2,1H3/b10-9+
InChIKeyAGTZGMNXAQAQKA-MDZDMXLPSA-N
MW538.50 g/mol
LogP9.00
Rot. Bonds7

About 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane

5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 59247063) has the molecular formula C29H25F7O2 and a molecular weight of 538.50 g/mol. Its IUPAC name is 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
PubChem CID59247063
Molecular FormulaC29H25F7O2
Molecular Weight538.50 g/mol
Exact Mass538.17
IUPAC Name5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
SMILESCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C29H25F7O2/c1-2-3-4-17-15-37-28(38-16-17)19-6-8-21(25(31)12-19)18-5-7-22(24(30)11-18)20-13-26(32)23(27(33)14-20)9-10-29(34,35)36/h5-14,17,28H,2-4,15-16H2,1H3/b10-9+
InChIKeyAGTZGMNXAQAQKA-MDZDMXLPSA-N
XLogP9.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 58077370
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 58077439
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328273
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 134222335
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
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
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
2-[4-[[4-[4-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329721
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane (CID 59247063) is 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane is CCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane?
The InChIKey is AGTZGMNXAQAQKA-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H25F7O2/c1-2-3-4-17-15-37-28(38-16-17)19-6-8-21(25(31)12-19)18-5-7-22(24(30)11-18)20-13-26(32)23(27(33)14-20)9-10-29(34,35)36/h5-14,17,28H,2-4,15-16H2,1H3/b10-9+.
What are the key properties of 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane?
5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 538.50 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 59247063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).