5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane

C31H33F5O3 — CID 67741049

IUPAC5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C31H33F5O3/c1-3-5-6-7-23-13-12-22(19-38-23)31(35,36)39-24-14-15-25(27(32)18-24)20-8-10-21(11-9-20)26-16-17-28(37-4-2)30(34)29(26)33/h8-11,14-18,22-23H,3-7,12-13,19H2,1-2H3
InChIKeyYSHGQWOEYUZPFG-UHFFFAOYSA-N
MW548.59 g/mol
LogP9.18
Rot. Bonds11

About 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane

5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane (PubChem CID 67741049) has the molecular formula C31H33F5O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane
PubChem CID67741049
Molecular FormulaC31H33F5O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C31H33F5O3/c1-3-5-6-7-23-13-12-22(19-38-23)31(35,36)39-24-14-15-25(27(32)18-24)20-8-10-21(11-9-20)26-16-17-28(37-4-2)30(34)29(26)33/h8-11,14-18,22-23H,3-7,12-13,19H2,1-2H3
InChIKeyYSHGQWOEYUZPFG-UHFFFAOYSA-N
XLogP9.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane
CID 88998397
5-[(E)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethenyl]-2-pentyloxane
CID 67740503
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane
CID 67741046
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19103772
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane?
The IUPAC name of 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane (CID 67741049) is 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane.
What is the SMILES notation for 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane?
The canonical SMILES for 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane is CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane?
The InChIKey is YSHGQWOEYUZPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5O3/c1-3-5-6-7-23-13-12-22(19-38-23)31(35,36)39-24-14-15-25(27(32)18-24)20-8-10-21(11-9-20)26-16-17-28(37-4-2)30(34)29(26)33/h8-11,14-18,22-23H,3-7,12-13,19H2,1-2H3.
What are the key properties of 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane?
5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane has a molecular weight of 548.59 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane is sourced from PubChem (CID 67741049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).