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

C25H31F3O — CID 126764861

IUPAC5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(CC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C25H31F3O/c1-3-5-6-7-8-20-12-9-19(16-29-20)18-11-13-21(23(26)15-18)22-14-10-17(4-2)24(27)25(22)28/h10-11,13-15,19-20H,3-9,12,16H2,1-2H3
InChIKeyRSASBHVVQGICDB-UHFFFAOYSA-N
MW404.52 g/mol
LogP7.57
Rot. Bonds8

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

5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane (PubChem CID 126764861) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane.

Molecular Properties

Compound Name5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
PubChem CID126764861
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(CC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C25H31F3O/c1-3-5-6-7-8-20-12-9-19(16-29-20)18-11-13-21(23(26)15-18)22-14-10-17(4-2)24(27)25(22)28/h10-11,13-15,19-20H,3-9,12,16H2,1-2H3
InChIKeyRSASBHVVQGICDB-UHFFFAOYSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764928
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
5-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-2-(methoxymethyl)oxane
CID 126764958
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733328
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
CID 67733316
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
CID 77344238
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane?
The IUPAC name of 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane (CID 126764861) is 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane.
What is the SMILES notation for 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane?
The canonical SMILES for 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane is CCCCCCC1CCC(c2ccc(-c3ccc(CC)c(F)c3F)c(F)c2)CO1.
What is the InChIKey of 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane?
The InChIKey is RSASBHVVQGICDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O/c1-3-5-6-7-8-20-12-9-19(16-29-20)18-11-13-21(23(26)15-18)22-14-10-17(4-2)24(27)25(22)28/h10-11,13-15,19-20H,3-9,12,16H2,1-2H3.
What are the key properties of 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane?
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane has a molecular weight of 404.52 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane is sourced from PubChem (CID 126764861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).