8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate

C23H26F2O3 — CID 134446776

IUPAC8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H26F2O3/c1-2-23(26)28-14-8-6-4-3-5-7-13-27-22-11-9-18(10-12-22)19-15-20(24)17-21(25)16-19/h2,9-12,15-17H,1,3-8,13-14H2
InChIKeyIMPOQZCQIUDWJG-UHFFFAOYSA-N
MW388.45 g/mol
LogP6.08
Rot. Bonds12

About 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate

8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate (PubChem CID 134446776) has the molecular formula C23H26F2O3 and a molecular weight of 388.45 g/mol. Its IUPAC name is 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
PubChem CID134446776
Molecular FormulaC23H26F2O3
Molecular Weight388.45 g/mol
Exact Mass388.19
IUPAC Name8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C23H26F2O3/c1-2-23(26)28-14-8-6-4-3-5-7-13-27-22-11-9-18(10-12-22)19-15-20(24)17-21(25)16-19/h2,9-12,15-17H,1,3-8,13-14H2
InChIKeyIMPOQZCQIUDWJG-UHFFFAOYSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate?
The IUPAC name of 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate (CID 134446776) is 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate.
What is the SMILES notation for 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate?
The canonical SMILES for 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCOc1ccc(-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate?
The InChIKey is IMPOQZCQIUDWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O3/c1-2-23(26)28-14-8-6-4-3-5-7-13-27-22-11-9-18(10-12-22)19-15-20(24)17-21(25)16-19/h2,9-12,15-17H,1,3-8,13-14H2.
What are the key properties of 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate?
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate has a molecular weight of 388.45 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate is sourced from PubChem (CID 134446776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).