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

C28H29F3O — CID 70820693

IUPAC2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
SMILESCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H29F3O/c1-3-4-5-21-11-14-24(28(31)27(21)30)20-9-7-19(8-10-20)23-13-12-22(16-25(23)29)26-15-6-18(2)17-32-26/h7-14,16,18,26H,3-6,15,17H2,1-2H3
InChIKeyRKJGOGBJHHDYPM-UHFFFAOYSA-N
MW438.53 g/mol
LogP8.27
Rot. Bonds6

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

2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane (PubChem CID 70820693) has the molecular formula C28H29F3O and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
PubChem CID70820693
Molecular FormulaC28H29F3O
Molecular Weight438.53 g/mol
Exact Mass438.22
IUPAC Name2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
SMILESCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H29F3O/c1-3-4-5-21-11-14-24(28(31)27(21)30)20-9-7-19(8-10-20)23-13-12-22(16-25(23)29)26-15-6-18(2)17-32-26/h7-14,16,18,26H,3-6,15,17H2,1-2H3
InChIKeyRKJGOGBJHHDYPM-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-5-ethyloxane
CID 126764712
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
CID 77344059
CID 88998272
CID 88998272
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736168
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane (CID 70820693) is 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane is CCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane?
The InChIKey is RKJGOGBJHHDYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O/c1-3-4-5-21-11-14-24(28(31)27(21)30)20-9-7-19(8-10-20)23-13-12-22(16-25(23)29)26-15-6-18(2)17-32-26/h7-14,16,18,26H,3-6,15,17H2,1-2H3.
What are the key properties of 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane?
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane has a molecular weight of 438.53 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane is sourced from PubChem (CID 70820693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).