2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol

C25H23F3O3 — CID 70866790

IUPAC2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol
SMILESCCCC1COC(c2ccc(-c3ccc(-c4ccc(O)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C25H23F3O3/c1-2-3-15-13-30-25(31-14-15)20-9-8-18(12-21(20)26)16-4-6-17(7-5-16)19-10-11-22(29)24(28)23(19)27/h4-12,15,25,29H,2-3,13-14H2,1H3
InChIKeyUPZXHCGYNBGJJT-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.61
Rot. Bonds5

About 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol

2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol (PubChem CID 70866790) has the molecular formula C25H23F3O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol
PubChem CID70866790
Molecular FormulaC25H23F3O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol
SMILESCCCC1COC(c2ccc(-c3ccc(-c4ccc(O)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C25H23F3O3/c1-2-3-15-13-30-25(31-14-15)20-9-8-18(12-21(20)26)16-4-6-17(7-5-16)19-10-11-22(29)24(28)23(19)27/h4-12,15,25,29H,2-3,13-14H2,1H3
InChIKeyUPZXHCGYNBGJJT-UHFFFAOYSA-N
XLogP6.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
CID 54271131
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 67735215
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734944

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol?
The IUPAC name of 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol (CID 70866790) is 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol.
What is the SMILES notation for 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol?
The canonical SMILES for 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol is CCCC1COC(c2ccc(-c3ccc(-c4ccc(O)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol?
The InChIKey is UPZXHCGYNBGJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O3/c1-2-3-15-13-30-25(31-14-15)20-9-8-18(12-21(20)26)16-4-6-17(7-5-16)19-10-11-22(29)24(28)23(19)27/h4-12,15,25,29H,2-3,13-14H2,1H3.
What are the key properties of 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol?
2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol has a molecular weight of 428.45 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol is sourced from PubChem (CID 70866790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).