2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane

C22H25F3O3 — CID 126765361

IUPAC2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
SMILESCCOCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C22H25F3O3/c1-3-26-12-14-5-9-19(28-13-14)17-8-7-16(21(24)22(17)25)15-6-10-20(27-4-2)18(23)11-15/h6-8,10-11,14,19H,3-5,9,12-13H2,1-2H3
InChIKeySZCNULSYDUQQNJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.67
Rot. Bonds7

About 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane

2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane (PubChem CID 126765361) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
PubChem CID126765361
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
SMILESCCOCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C22H25F3O3/c1-3-26-12-14-5-9-19(28-13-14)17-8-7-16(21(24)22(17)25)15-6-10-20(27-4-2)18(23)11-15/h6-8,10-11,14,19H,3-5,9,12-13H2,1-2H3
InChIKeySZCNULSYDUQQNJ-UHFFFAOYSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
CID 126764826
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
CID 89045959
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane?
The IUPAC name of 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane (CID 126765361) is 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane.
What is the SMILES notation for 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane?
The canonical SMILES for 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane is CCOCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2F)OC1.
What is the InChIKey of 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane?
The InChIKey is SZCNULSYDUQQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-3-26-12-14-5-9-19(28-13-14)17-8-7-16(21(24)22(17)25)15-6-10-20(27-4-2)18(23)11-15/h6-8,10-11,14,19H,3-5,9,12-13H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane?
2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane has a molecular weight of 394.43 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane is sourced from PubChem (CID 126765361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).