5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane

C36H43F3O2 — CID 67732396

IUPAC5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-11-23-40-34-22-20-31(35(38)36(34)39)28-16-14-27(15-17-28)30-19-18-29(24-32(30)37)33-21-13-26(25-41-33)12-6-4-2/h4,14-20,22,24,26,33H,2-3,5-13,21,23,25H2,1H3
InChIKeyZZYJJCCSTKXBPA-UHFFFAOYSA-N
MW564.73 g/mol
LogP11.00
Rot. Bonds15

About 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane (PubChem CID 67732396) has the molecular formula C36H43F3O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
PubChem CID67732396
Molecular FormulaC36H43F3O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Name5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-11-23-40-34-22-20-31(35(38)36(34)39)28-16-14-27(15-17-28)30-19-18-29(24-32(30)37)33-21-13-26(25-41-33)12-6-4-2/h4,14-20,22,24,26,33H,2-3,5-13,21,23,25H2,1H3
InChIKeyZZYJJCCSTKXBPA-UHFFFAOYSA-N
XLogP11.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 511.00
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-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344041
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
CID 58021190

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane?
The IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane (CID 67732396) is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane?
The InChIKey is ZZYJJCCSTKXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-11-23-40-34-22-20-31(35(38)36(34)39)28-16-14-27(15-17-28)30-19-18-29(24-32(30)37)33-21-13-26(25-41-33)12-6-4-2/h4,14-20,22,24,26,33H,2-3,5-13,21,23,25H2,1H3.
What are the key properties of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane?
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane has a molecular weight of 564.73 g/mol, XLogP of 11.00, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane is sourced from PubChem (CID 67732396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).