5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane

C24H29F3O2 — CID 126765173

IUPAC5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
SMILESCCCCc1ccc(-c2ccc(C3CCC(OCCC)OC3)c(F)c2F)c(F)c1
InChIInChI=1S/C24H29F3O2/c1-3-5-6-16-7-9-19(21(25)14-16)20-11-10-18(23(26)24(20)27)17-8-12-22(29-15-17)28-13-4-2/h7,9-11,14,17,22H,3-6,8,12-13,15H2,1-2H3
InChIKeySAUBIIIBYMRIMQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.76
Rot. Bonds8

About 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane

5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane (PubChem CID 126765173) has the molecular formula C24H29F3O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane.

Molecular Properties

Compound Name5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
PubChem CID126765173
Molecular FormulaC24H29F3O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
SMILESCCCCc1ccc(-c2ccc(C3CCC(OCCC)OC3)c(F)c2F)c(F)c1
InChIInChI=1S/C24H29F3O2/c1-3-5-6-16-7-9-19(21(25)14-16)20-11-10-18(23(26)24(20)27)17-8-12-22(29-15-17)28-13-4-2/h7,9-11,14,17,22H,3-6,8,12-13,15H2,1-2H3
InChIKeySAUBIIIBYMRIMQ-UHFFFAOYSA-N
XLogP6.76
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 ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765463
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
CID 126765229
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765456
5-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765141
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764928
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764630
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 126765211
5-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-2-ethoxyoxane
CID 126764887
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane?
The IUPAC name of 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane (CID 126765173) is 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane.
What is the SMILES notation for 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane?
The canonical SMILES for 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane is CCCCc1ccc(-c2ccc(C3CCC(OCCC)OC3)c(F)c2F)c(F)c1.
What is the InChIKey of 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane?
The InChIKey is SAUBIIIBYMRIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O2/c1-3-5-6-16-7-9-19(21(25)14-16)20-11-10-18(23(26)24(20)27)17-8-12-22(29-15-17)28-13-4-2/h7,9-11,14,17,22H,3-6,8,12-13,15H2,1-2H3.
What are the key properties of 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane?
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane has a molecular weight of 406.49 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane is sourced from PubChem (CID 126765173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).