2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane

C22H19F7O4 — CID 20576309

IUPAC2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane
SMILESCCOc1ccc(C(F)(F)Oc2ccc(C3OCC(/C=C/CF)CO3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H19F7O4/c1-2-30-15-8-6-14(18(25)19(15)26)22(28,29)33-16-7-5-13(17(24)20(16)27)21-31-10-12(11-32-21)4-3-9-23/h3-8,12,21H,2,9-11H2,1H3/b4-3+
InChIKeyPEACFALKJREFQF-ONEGZZNKSA-N
MW480.38 g/mol
LogP5.96
Rot. Bonds8

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

2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane (PubChem CID 20576309) has the molecular formula C22H19F7O4 and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane
PubChem CID20576309
Molecular FormulaC22H19F7O4
Molecular Weight480.38 g/mol
Exact Mass480.12
IUPAC Name2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane
SMILESCCOc1ccc(C(F)(F)Oc2ccc(C3OCC(/C=C/CF)CO3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H19F7O4/c1-2-30-15-8-6-14(18(25)19(15)26)22(28,29)33-16-7-5-13(17(24)20(16)27)21-31-10-12(11-32-21)4-3-9-23/h3-8,12,21H,2,9-11H2,1H3/b4-3+
InChIKeyPEACFALKJREFQF-ONEGZZNKSA-N
XLogP5.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane (CID 20576309) is 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane is CCOc1ccc(C(F)(F)Oc2ccc(C3OCC(/C=C/CF)CO3)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane?
The InChIKey is PEACFALKJREFQF-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19F7O4/c1-2-30-15-8-6-14(18(25)19(15)26)22(28,29)33-16-7-5-13(17(24)20(16)27)21-31-10-12(11-32-21)4-3-9-23/h3-8,12,21H,2,9-11H2,1H3/b4-3+.
What are the key properties of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane?
2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane has a molecular weight of 480.38 g/mol, XLogP of 5.96, 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-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).