5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane

C29H29F3O2 — CID 67733684

IUPAC5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C29H29F3O2/c1-3-5-16-33-27-15-14-25(28(31)29(27)32)20-8-6-19(7-9-20)21-11-13-24(26(30)17-21)22-10-12-23(4-2)34-18-22/h4,6-9,11,13-15,17,22-23H,2-3,5,10,12,16,18H2,1H3
InChIKeyBBYGAUVHOUSUSP-UHFFFAOYSA-N
MW466.54 g/mol
LogP8.07
Rot. Bonds8

About 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane

5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane (PubChem CID 67733684) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
PubChem CID67733684
Molecular FormulaC29H29F3O2
Molecular Weight466.54 g/mol
Exact Mass466.21
IUPAC Name5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C29H29F3O2/c1-3-5-16-33-27-15-14-25(28(31)29(27)32)20-8-6-19(7-9-20)21-11-13-24(26(30)17-21)22-10-12-23(4-2)34-18-22/h4,6-9,11,13-15,17,22-23H,2-3,5,10,12,16,18H2,1H3
InChIKeyBBYGAUVHOUSUSP-UHFFFAOYSA-N
XLogP8.07
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 ≤ 58.07
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

CID 88998279
CID 88998279
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-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345138
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane?
The IUPAC name of 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane (CID 67733684) is 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane.
What is the SMILES notation for 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane?
The canonical SMILES for 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane?
The InChIKey is BBYGAUVHOUSUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-5-16-33-27-15-14-25(28(31)29(27)32)20-8-6-19(7-9-20)21-11-13-24(26(30)17-21)22-10-12-23(4-2)34-18-22/h4,6-9,11,13-15,17,22-23H,2-3,5,10,12,16,18H2,1H3.
What are the key properties of 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane?
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane has a molecular weight of 466.54 g/mol, XLogP of 8.07, 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-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 67733684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).