5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane

C24H29F3O2 — CID 126765456

IUPAC5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(CC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C24H29F3O2/c1-3-5-6-13-28-22-12-9-18(15-29-22)20-11-10-19(23(26)24(20)27)17-8-7-16(4-2)21(25)14-17/h7-8,10-11,14,18,22H,3-6,9,12-13,15H2,1-2H3
InChIKeyFYODJBJNMXSHFD-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.76
Rot. Bonds8

About 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane

5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane (PubChem CID 126765456) has the molecular formula C24H29F3O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane.

Molecular Properties

Compound Name5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
PubChem CID126765456
Molecular FormulaC24H29F3O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(CC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C24H29F3O2/c1-3-5-6-13-28-22-12-9-18(15-29-22)20-11-10-19(23(26)24(20)27)17-8-7-16(4-2)21(25)14-17/h7-8,10-11,14,18,22H,3-6,9,12-13,15H2,1-2H3
InChIKeyFYODJBJNMXSHFD-UHFFFAOYSA-N
XLogP6.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765463
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764928
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764630
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 126765173
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-ethoxyoxane
CID 126764605
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-heptyloxane;5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(3-fluoro-4-pentylphenyl)phenyl]-2-ethenyloxane;5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-heptyloxane;5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-hexyloxane;5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2-ethenyloxane;5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexoxyoxane;5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 159230482
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
The IUPAC name of 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane (CID 126765456) is 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane.
What is the SMILES notation for 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
The canonical SMILES for 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane is CCCCCOC1CCC(c2ccc(-c3ccc(CC)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
The InChIKey is FYODJBJNMXSHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O2/c1-3-5-6-13-28-22-12-9-18(15-29-22)20-11-10-19(23(26)24(20)27)17-8-7-16(4-2)21(25)14-17/h7-8,10-11,14,18,22H,3-6,9,12-13,15H2,1-2H3.
What are the key properties of 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane?
5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane has a molecular weight of 406.49 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane is sourced from PubChem (CID 126765456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).