2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane

C28H29F3O2 — CID 70866846

IUPAC2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
SMILESCCOc1ccc(-c2ccc(-c3ccc(CCC4CCC(C)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H29F3O2/c1-3-32-26-15-14-24(27(30)28(26)31)20-7-5-19(6-8-20)22-10-9-21(25(29)16-22)11-13-23-12-4-18(2)17-33-23/h5-10,14-16,18,23H,3-4,11-13,17H2,1-2H3
InChIKeyFMEBQYSBGQHGON-UHFFFAOYSA-N
MW454.53 g/mol
LogP7.58
Rot. Bonds7

About 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane (PubChem CID 70866846) has the molecular formula C28H29F3O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane.

Molecular Properties

Compound Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
PubChem CID70866846
Molecular FormulaC28H29F3O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
SMILESCCOc1ccc(-c2ccc(-c3ccc(CCC4CCC(C)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C28H29F3O2/c1-3-32-26-15-14-24(27(30)28(26)31)20-7-5-19(6-8-20)22-10-9-21(25(29)16-22)11-13-23-12-4-18(2)17-33-23/h5-10,14-16,18,23H,3-4,11-13,17H2,1-2H3
InChIKeyFMEBQYSBGQHGON-UHFFFAOYSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane
CID 76815966
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
2-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2-fluorophenoxy]methyl]-5-methyloxane
CID 89045959
5-[(E)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethenyl]-2-pentyloxane
CID 67740503
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
CID 70820798
2-[2-(4-ethenyl-2-fluorophenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535642
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
2-[[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]methyl]-5-methyloxane
CID 145301371
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535707
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane?
The IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane (CID 70866846) is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane.
What is the SMILES notation for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane?
The canonical SMILES for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane is CCOc1ccc(-c2ccc(-c3ccc(CCC4CCC(C)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane?
The InChIKey is FMEBQYSBGQHGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O2/c1-3-32-26-15-14-24(27(30)28(26)31)20-7-5-19(6-8-20)22-10-9-21(25(29)16-22)11-13-23-12-4-18(2)17-33-23/h5-10,14-16,18,23H,3-4,11-13,17H2,1-2H3.
What are the key properties of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane?
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane has a molecular weight of 454.53 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane is sourced from PubChem (CID 70866846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).