5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane

C25H31F3O3 — CID 126765460

IUPAC5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C25H31F3O3/c1-3-5-6-14-30-23-12-8-18(16-31-23)20-10-9-19(24(27)25(20)28)17-7-11-22(21(26)15-17)29-13-4-2/h7,9-11,15,18,23H,3-6,8,12-14,16H2,1-2H3
InChIKeyUFMOATIJAZAAFX-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.99
Rot. Bonds10

About 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane

5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane (PubChem CID 126765460) has the molecular formula C25H31F3O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
PubChem CID126765460
Molecular FormulaC25H31F3O3
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C25H31F3O3/c1-3-5-6-14-30-23-12-8-18(16-31-23)20-10-9-19(24(27)25(20)28)17-7-11-22(21(26)15-17)29-13-4-2/h7,9-11,15,18,23H,3-6,8,12-14,16H2,1-2H3
InChIKeyUFMOATIJAZAAFX-UHFFFAOYSA-N
XLogP6.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane 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

5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765456
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765463
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764630
1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 141107099
5-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779
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-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane?
The IUPAC name of 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane (CID 126765460) is 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane?
The canonical SMILES for 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane is CCCCCOC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane?
The InChIKey is UFMOATIJAZAAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O3/c1-3-5-6-14-30-23-12-8-18(16-31-23)20-10-9-19(24(27)25(20)28)17-7-11-22(21(26)15-17)29-13-4-2/h7,9-11,15,18,23H,3-6,8,12-14,16H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane?
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane has a molecular weight of 436.51 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane is sourced from PubChem (CID 126765460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).