5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane

C28H27F5O2 — CID 58535816

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
SMILESCCCc1ccc(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)c(F)c1
InChIInChI=1S/C28H27F5O2/c1-3-5-16-6-8-21(22(29)14-16)23-12-7-17(15-35-23)18-9-10-19(26(31)25(18)30)20-11-13-24(34-4-2)28(33)27(20)32/h6,8-11,13-14,17,23H,3-5,7,12,15H2,1-2H3
InChIKeySAMPUXPAAKMEIN-UHFFFAOYSA-N
MW490.51 g/mol
LogP8.04
Rot. Bonds7

About 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane (PubChem CID 58535816) has the molecular formula C28H27F5O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
PubChem CID58535816
Molecular FormulaC28H27F5O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
SMILESCCCc1ccc(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)c(F)c1
InChIInChI=1S/C28H27F5O2/c1-3-5-16-6-8-21(22(29)14-16)23-12-7-17(15-35-23)18-9-10-19(26(31)25(18)30)20-11-13-24(34-4-2)28(33)27(20)32/h6,8-11,13-14,17,23H,3-5,7,12,15H2,1-2H3
InChIKeySAMPUXPAAKMEIN-UHFFFAOYSA-N
XLogP8.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane with MolForge

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Related Compounds

2-(4-ethenyl-2-fluorophenyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535466
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane
CID 58535830
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
CID 126765229
1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290
5-[4-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535845
2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535778
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 126765211
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
CID 118316643
5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535679

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane (CID 58535816) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane is CCCc1ccc(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)c(F)c1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane?
The InChIKey is SAMPUXPAAKMEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5O2/c1-3-5-16-6-8-21(22(29)14-16)23-12-7-17(15-35-23)18-9-10-19(26(31)25(18)30)20-11-13-24(34-4-2)28(33)27(20)32/h6,8-11,13-14,17,23H,3-5,7,12,15H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane has a molecular weight of 490.51 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane is sourced from PubChem (CID 58535816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).