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

C31H33F3O2 — CID 67732567

IUPAC2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C31H33F3O2/c1-3-5-6-7-18-35-29-17-15-25(30(33)31(29)34)23-11-9-22(10-12-23)24-13-14-26(27(32)19-24)28-16-8-21(4-2)20-36-28/h4,9-15,17,19,21,28H,2-3,5-8,16,18,20H2,1H3
InChIKeyJCXKCNFEDNNYDB-UHFFFAOYSA-N
MW494.60 g/mol
LogP9.05
Rot. Bonds10

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

2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane (PubChem CID 67732567) has the molecular formula C31H33F3O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
PubChem CID67732567
Molecular FormulaC31H33F3O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C31H33F3O2/c1-3-5-6-7-18-35-29-17-15-25(30(33)31(29)34)23-11-9-22(10-12-23)24-13-14-26(27(32)19-24)28-16-8-21(4-2)20-36-28/h4,9-15,17,19,21,28H,2-3,5-8,16,18,20H2,1H3
InChIKeyJCXKCNFEDNNYDB-UHFFFAOYSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 59.05
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

2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734952
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734958
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane (CID 67732567) is 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The InChIKey is JCXKCNFEDNNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O2/c1-3-5-6-7-18-35-29-17-15-25(30(33)31(29)34)23-11-9-22(10-12-23)24-13-14-26(27(32)19-24)28-16-8-21(4-2)20-36-28/h4,9-15,17,19,21,28H,2-3,5-8,16,18,20H2,1H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane has a molecular weight of 494.60 g/mol, XLogP of 9.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane is sourced from PubChem (CID 67732567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).