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

C29H29F3O2 — CID 89046005

IUPAC5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane
SMILESC=CCCOCc1ccc(-c2ccc(-c3ccc(C4CCC(C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C29H29F3O2/c1-3-4-15-33-17-24-12-14-26(29(32)28(24)31)21-9-7-20(8-10-21)22-11-13-25(27(30)16-22)23-6-5-19(2)34-18-23/h3,7-14,16,19,23H,1,4-6,15,17-18H2,2H3
InChIKeyMSOGCIJXUYFIIZ-UHFFFAOYSA-N
MW466.54 g/mol
LogP7.81
Rot. Bonds8

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

5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane (PubChem CID 89046005) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane
PubChem CID89046005
Molecular FormulaC29H29F3O2
Molecular Weight466.54 g/mol
Exact Mass466.21
IUPAC Name5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane
SMILESC=CCCOCc1ccc(-c2ccc(-c3ccc(C4CCC(C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C29H29F3O2/c1-3-4-15-33-17-24-12-14-26(29(32)28(24)31)21-9-7-20(8-10-21)22-11-13-25(27(30)16-22)23-6-5-19(2)34-18-23/h3,7-14,16,19,23H,1,4-6,15,17-18H2,2H3
InChIKeyMSOGCIJXUYFIIZ-UHFFFAOYSA-N
XLogP7.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
CID 126764591
2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
CID 67730556
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 143773043
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
5-[4-[4-[4-(but-2-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-heptyloxane
CID 77344326
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663
5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 143772791
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
CID 67736785
CID 88998279
CID 88998279

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane?
The IUPAC name of 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane (CID 89046005) is 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane.
What is the SMILES notation for 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane?
The canonical SMILES for 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane is C=CCCOCc1ccc(-c2ccc(-c3ccc(C4CCC(C)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane?
The InChIKey is MSOGCIJXUYFIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-4-15-33-17-24-12-14-26(29(32)28(24)31)21-9-7-20(8-10-21)22-11-13-25(27(30)16-22)23-6-5-19(2)34-18-23/h3,7-14,16,19,23H,1,4-6,15,17-18H2,2H3.
What are the key properties of 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane?
5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane has a molecular weight of 466.54 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(but-3-enoxymethyl)-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyloxane is sourced from PubChem (CID 89046005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).