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

C23H27F3O3 — CID 126765052

IUPAC2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
SMILESCCCOc1ccc(-c2ccc(C3CCC(OCCC)CO3)c(F)c2F)c(F)c1
InChIInChI=1S/C23H27F3O3/c1-3-11-27-15-5-7-17(20(24)13-15)18-8-9-19(23(26)22(18)25)21-10-6-16(14-29-21)28-12-4-2/h5,7-9,13,16,21H,3-4,6,10-12,14H2,1-2H3
InChIKeyQNQWOBNHFQGOCF-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.21
Rot. Bonds8

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

2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane (PubChem CID 126765052) has the molecular formula C23H27F3O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
PubChem CID126765052
Molecular FormulaC23H27F3O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
SMILESCCCOc1ccc(-c2ccc(C3CCC(OCCC)CO3)c(F)c2F)c(F)c1
InChIInChI=1S/C23H27F3O3/c1-3-11-27-15-5-7-17(20(24)13-15)18-8-9-19(23(26)22(18)25)21-10-6-16(14-29-21)28-12-4-2/h5,7-9,13,16,21H,3-4,6,10-12,14H2,1-2H3
InChIKeyQNQWOBNHFQGOCF-UHFFFAOYSA-N
XLogP6.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
CID 126765066
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
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
5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane
CID 126764775
2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-ethenyloxane
CID 126765069
5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
CID 126764785
5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
CID 126765221
2-[4-[4-(4-ethenyl-3-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-ethoxyoxane
CID 58535731

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane?
The IUPAC name of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane (CID 126765052) is 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane.
What is the SMILES notation for 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane?
The canonical SMILES for 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane is CCCOc1ccc(-c2ccc(C3CCC(OCCC)CO3)c(F)c2F)c(F)c1.
What is the InChIKey of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane?
The InChIKey is QNQWOBNHFQGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3/c1-3-11-27-15-5-7-17(20(24)13-15)18-8-9-19(23(26)22(18)25)21-10-6-16(14-29-21)28-12-4-2/h5,7-9,13,16,21H,3-4,6,10-12,14H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane?
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane has a molecular weight of 408.46 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane is sourced from PubChem (CID 126765052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).