5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane

C24H29F3O2 — CID 126765229

IUPAC5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
SMILESCCCOCC1CCC(c2ccc(-c3ccc(CCC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C24H29F3O2/c1-3-5-16-6-9-20(22(25)13-16)21-11-10-19(23(26)24(21)27)17-7-8-18(29-14-17)15-28-12-4-2/h6,9-11,13,17-18H,3-5,7-8,12,14-15H2,1-2H3
InChIKeyQUNXNJIFSLZDSQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.41
Rot. Bonds8

About 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane

5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane (PubChem CID 126765229) has the molecular formula C24H29F3O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
PubChem CID126765229
Molecular FormulaC24H29F3O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
SMILESCCCOCC1CCC(c2ccc(-c3ccc(CCC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C24H29F3O2/c1-3-5-16-6-9-20(22(25)13-16)21-11-10-19(23(26)24(21)27)17-7-8-18(29-14-17)15-28-12-4-2/h6,9-11,13,17-18H,3-5,7-8,12,14-15H2,1-2H3
InChIKeyQUNXNJIFSLZDSQ-UHFFFAOYSA-N
XLogP6.41
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 ≤ 56.41
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-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
CID 126765221
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 126765173
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 126765211
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535679
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
5-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-2-(methoxymethyl)oxane
CID 126764958
5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535318
2-butoxy-5-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane;2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]oxane;2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]oxane;2-butoxy-5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]oxane;2-butoxy-5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane;5-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-pentoxyoxane;5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-pentoxyoxane;5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane;5-[4-(4-ethyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 159331679
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane?
The IUPAC name of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane (CID 126765229) is 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane?
The canonical SMILES for 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane is CCCOCC1CCC(c2ccc(-c3ccc(CCC)cc3F)c(F)c2F)CO1.
What is the InChIKey of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane?
The InChIKey is QUNXNJIFSLZDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O2/c1-3-5-16-6-9-20(22(25)13-16)21-11-10-19(23(26)24(21)27)17-7-8-18(29-14-17)15-28-12-4-2/h6,9-11,13,17-18H,3-5,7-8,12,14-15H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane?
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane has a molecular weight of 406.49 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane is sourced from PubChem (CID 126765229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).