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

C22H22F6O4 — CID 20576311

IUPAC2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(OC(F)(F)c3ccc(OCC)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C22H22F6O4/c1-3-5-12-10-30-21(31-11-12)13-6-8-16(20(26)17(13)23)32-22(27,28)14-7-9-15(29-4-2)19(25)18(14)24/h6-9,12,21H,3-5,10-11H2,1-2H3
InChIKeyIGSHJIOXUWOVES-UHFFFAOYSA-N
MW464.40 g/mol
LogP6.23
Rot. Bonds8

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

2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 20576311) has the molecular formula C22H22F6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
PubChem CID20576311
Molecular FormulaC22H22F6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(OC(F)(F)c3ccc(OCC)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C22H22F6O4/c1-3-5-12-10-30-21(31-11-12)13-6-8-16(20(26)17(13)23)32-22(27,28)14-7-9-15(29-4-2)19(25)18(14)24/h6-9,12,21H,3-5,10-11H2,1-2H3
InChIKeyIGSHJIOXUWOVES-UHFFFAOYSA-N
XLogP6.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane with MolForge

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Related Compounds

1-(Diethoxymethyl)-4-methoxybenzene
CID 75468
Tetrahydro-2-(4-methylphenoxy)-2H-pyran
CID 114531
Verimol C
CID 85187741
3,6-Bis(4-methoxyphenyl)-1,2,4,5-tetraoxane
CID 10542517
(2R,3S,4S,5S,6R)-2-[4-(3,5-difluoro-4-hydroxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67258443
Bis(alpha-methoxy-p-tolyl) ether
CID 75635
3-Methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.5]undec-4-ene
CID 44308947
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 166628308
2-(4-Methoxyphenyl)-1,3-dioxane
CID 221645
2-[2-(4-Phenylmethoxyphenoxy)ethoxy]oxane
CID 10640015
1,2,3-Trifluoro-4-[(4-methoxyphenyl)methoxy]benzene
CID 156808701

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane (CID 20576311) is 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(OC(F)(F)c3ccc(OCC)c(F)c3F)c(F)c2F)OC1.
What is the InChIKey of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane?
The InChIKey is IGSHJIOXUWOVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O4/c1-3-5-12-10-30-21(31-11-12)13-6-8-16(20(26)17(13)23)32-22(27,28)14-7-9-15(29-4-2)19(25)18(14)24/h6-9,12,21H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane?
2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 464.40 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20576311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).