5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane

C24H29F3O2 — CID 126765450

IUPAC5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(OC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C24H29F3O2/c1-3-4-5-6-7-18-10-8-17(15-29-18)20-12-11-19(23(26)24(20)27)16-9-13-22(28-2)21(25)14-16/h9,11-14,17-18H,3-8,10,15H2,1-2H3
InChIKeyLNOLVQCJUQFVNO-UHFFFAOYSA-N
MW406.49 g/mol
LogP7.01
Rot. Bonds8

About 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane

5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane (PubChem CID 126765450) has the molecular formula C24H29F3O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
PubChem CID126765450
Molecular FormulaC24H29F3O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(OC)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C24H29F3O2/c1-3-4-5-6-7-18-10-8-17(15-29-18)20-12-11-19(23(26)24(20)27)16-9-13-22(28-2)21(25)14-16/h9,11-14,17-18H,3-8,10,15H2,1-2H3
InChIKeyLNOLVQCJUQFVNO-UHFFFAOYSA-N
XLogP7.01
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 ≤ 57.01
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-3-fluorophenyl)-2,3-difluorophenyl]-2-hexyloxane
CID 126765439
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-pentyloxane
CID 126765182
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
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
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
CID 126764693
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane?
The IUPAC name of 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane (CID 126765450) is 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane?
The canonical SMILES for 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane is CCCCCCC1CCC(c2ccc(-c3ccc(OC)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane?
The InChIKey is LNOLVQCJUQFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O2/c1-3-4-5-6-7-18-10-8-17(15-29-18)20-12-11-19(23(26)24(20)27)16-9-13-22(28-2)21(25)14-16/h9,11-14,17-18H,3-8,10,15H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane?
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane has a molecular weight of 406.49 g/mol, XLogP of 7.01, 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-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane is sourced from PubChem (CID 126765450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).