5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane

C22H20F8O4 — CID 20576330

IUPAC5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane
SMILESCCOc1ccc(C(F)(F)Oc2ccc(C3OCC(C(F)(F)CC)CO3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H20F8O4/c1-3-21(27,28)11-9-32-20(33-10-11)12-5-7-15(19(26)16(12)23)34-22(29,30)13-6-8-14(31-4-2)18(25)17(13)24/h5-8,11,20H,3-4,9-10H2,1-2H3
InChIKeyWJUDFPIHKZZFEP-UHFFFAOYSA-N
MW500.38 g/mol
LogP6.48
Rot. Bonds8

About 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane

5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane (PubChem CID 20576330) has the molecular formula C22H20F8O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane
PubChem CID20576330
Molecular FormulaC22H20F8O4
Molecular Weight500.38 g/mol
Exact Mass500.12
IUPAC Name5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane
SMILESCCOc1ccc(C(F)(F)Oc2ccc(C3OCC(C(F)(F)CC)CO3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H20F8O4/c1-3-21(27,28)11-9-32-20(33-10-11)12-5-7-15(19(26)16(12)23)34-22(29,30)13-6-8-14(31-4-2)18(25)17(13)24/h5-8,11,20H,3-4,9-10H2,1-2H3
InChIKeyWJUDFPIHKZZFEP-UHFFFAOYSA-N
XLogP6.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,3-difluoro-4-propoxyphenoxy)-difluoromethyl]-4-ethoxy-2,3-difluorobenzene
CID 20576213
4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenol
CID 145151828
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388
5-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]-2-propyl-3,4-dihydro-2H-pyran
CID 118359194
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
CID 20621793
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
CID 123391679
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 143772822
2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 163949684
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane
CID 129159372
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane?
The IUPAC name of 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane (CID 20576330) is 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane is CCOc1ccc(C(F)(F)Oc2ccc(C3OCC(C(F)(F)CC)CO3)c(F)c2F)c(F)c1F.
What is the InChIKey of 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane?
The InChIKey is WJUDFPIHKZZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F8O4/c1-3-21(27,28)11-9-32-20(33-10-11)12-5-7-15(19(26)16(12)23)34-22(29,30)13-6-8-14(31-4-2)18(25)17(13)24/h5-8,11,20H,3-4,9-10H2,1-2H3.
What are the key properties of 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane?
5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane has a molecular weight of 500.38 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 20576330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).