3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane

C27H26F2O — CID 20599782

IUPAC3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane
SMILESFC(F)=CCCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)cc3)cc2)cc1
InChIInChI=1S/C27H26F2O/c28-27(29)5-1-3-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-4-2-18-30-19-26/h5-17,26H,1-4,18-19H2
InChIKeyUUOGKLAKAATSPZ-UHFFFAOYSA-N
MW404.50 g/mol
LogP7.63
Rot. Bonds6

About 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane

3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane (PubChem CID 20599782) has the molecular formula C27H26F2O and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane.

Molecular Properties

Compound Name3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane
PubChem CID20599782
Molecular FormulaC27H26F2O
Molecular Weight404.50 g/mol
Exact Mass404.20
IUPAC Name3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane
SMILESFC(F)=CCCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)cc3)cc2)cc1
InChIInChI=1S/C27H26F2O/c28-27(29)5-1-3-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-4-2-18-30-19-26/h5-17,26H,1-4,18-19H2
InChIKeyUUOGKLAKAATSPZ-UHFFFAOYSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane?
The IUPAC name of 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane (CID 20599782) is 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane.
What is the SMILES notation for 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane?
The canonical SMILES for 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane is FC(F)=CCCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane?
The InChIKey is UUOGKLAKAATSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O/c28-27(29)5-1-3-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-4-2-18-30-19-26/h5-17,26H,1-4,18-19H2.
What are the key properties of 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane?
3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane has a molecular weight of 404.50 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]phenyl]phenyl]oxane is sourced from PubChem (CID 20599782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).