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

C27H35F3O2 — CID 126765066

IUPAC2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)cc3F)c(F)c2F)OC1
InChIInChI=1S/C27H35F3O2/c1-3-5-6-7-8-9-19-10-15-25(32-18-19)23-14-13-22(26(29)27(23)30)21-12-11-20(17-24(21)28)31-16-4-2/h11-14,17,19,25H,3-10,15-16,18H2,1-2H3
InChIKeyQKVNEDWCLIIQOF-UHFFFAOYSA-N
MW448.57 g/mol
LogP8.39
Rot. Bonds11

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

2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane (PubChem CID 126765066) has the molecular formula C27H35F3O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
PubChem CID126765066
Molecular FormulaC27H35F3O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)cc3F)c(F)c2F)OC1
InChIInChI=1S/C27H35F3O2/c1-3-5-6-7-8-9-19-10-15-25(32-18-19)23-14-13-22(26(29)27(23)30)21-12-11-20(17-24(21)28)31-16-4-2/h11-14,17,19,25H,3-10,15-16,18H2,1-2H3
InChIKeyQKVNEDWCLIIQOF-UHFFFAOYSA-N
XLogP8.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 58.39
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

2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
5-butoxy-2-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]oxane;5-butoxy-2-[4-(4-ethyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-hexyloxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-propoxyoxane;2-[2,3-difluoro-4-(2-fluoro-4-pentoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 157108932
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane?
The IUPAC name of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane (CID 126765066) is 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane.
What is the SMILES notation for 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane?
The canonical SMILES for 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane is CCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)cc3F)c(F)c2F)OC1.
What is the InChIKey of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane?
The InChIKey is QKVNEDWCLIIQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O2/c1-3-5-6-7-8-9-19-10-15-25(32-18-19)23-14-13-22(26(29)27(23)30)21-12-11-20(17-24(21)28)31-16-4-2/h11-14,17,19,25H,3-10,15-16,18H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane?
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane has a molecular weight of 448.57 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane is sourced from PubChem (CID 126765066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).