2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane

C31H33F3O — CID 67732561

IUPAC2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C31H33F3O/c1-3-5-6-7-8-24-14-16-26(31(34)30(24)33)23-12-10-22(11-13-23)25-15-17-27(28(32)19-25)29-18-9-21(4-2)20-35-29/h4,10-17,19,21,29H,2-3,5-9,18,20H2,1H3
InChIKeyABOCQFPBIPKUDI-UHFFFAOYSA-N
MW478.60 g/mol
LogP9.21
Rot. Bonds9

About 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane

2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane (PubChem CID 67732561) has the molecular formula C31H33F3O and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
PubChem CID67732561
Molecular FormulaC31H33F3O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C31H33F3O/c1-3-5-6-7-8-24-14-16-26(31(34)30(24)33)23-12-10-22(11-13-23)25-15-17-27(28(32)19-25)29-18-9-21(4-2)20-35-29/h4,10-17,19,21,29H,2-3,5-9,18,20H2,1H3
InChIKeyABOCQFPBIPKUDI-UHFFFAOYSA-N
XLogP9.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 67735380
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane (CID 67732561) is 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The InChIKey is ABOCQFPBIPKUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O/c1-3-5-6-7-8-24-14-16-26(31(34)30(24)33)23-12-10-22(11-13-23)25-15-17-27(28(32)19-25)29-18-9-21(4-2)20-35-29/h4,10-17,19,21,29H,2-3,5-9,18,20H2,1H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane has a molecular weight of 478.60 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane is sourced from PubChem (CID 67732561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).