8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate

C36H36F6O5 — CID 89021164

IUPAC8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(CCc3ccc(OC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C36H36F6O5/c1-3-31(43)46-24-10-8-6-5-7-9-23-45-28-20-15-26(16-21-28)30-22-17-27(33(35(37,38)39)34(30)36(40,41)42)14-11-25-12-18-29(19-13-25)47-32(44)4-2/h3-4,12-13,15-22H,1-2,5-11,14,23-24H2
InChIKeyZCDCJSANDCGZOI-UHFFFAOYSA-N
MW662.67 g/mol
LogP9.72
Rot. Bonds17

About 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate

8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate (PubChem CID 89021164) has the molecular formula C36H36F6O5 and a molecular weight of 662.67 g/mol. Its IUPAC name is 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
PubChem CID89021164
Molecular FormulaC36H36F6O5
Molecular Weight662.67 g/mol
Exact Mass662.25
IUPAC Name8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(CCc3ccc(OC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C36H36F6O5/c1-3-31(43)46-24-10-8-6-5-7-9-23-45-28-20-15-26(16-21-28)30-22-17-27(33(35(37,38)39)34(30)36(40,41)42)14-11-25-12-18-29(19-13-25)47-32(44)4-2/h3-4,12-13,15-22H,1-2,5-11,14,23-24H2
InChIKeyZCDCJSANDCGZOI-UHFFFAOYSA-N
XLogP9.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 54436164
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
[4-[4-(4-prop-2-enoyloxybutoxy)-2,3-bis(trifluoromethyl)phenyl]-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89249967
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
CID 170034770
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate?
The IUPAC name of 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate (CID 89021164) is 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate.
What is the SMILES notation for 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate?
The canonical SMILES for 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(CCc3ccc(OC(=O)C=C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate?
The InChIKey is ZCDCJSANDCGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6O5/c1-3-31(43)46-24-10-8-6-5-7-9-23-45-28-20-15-26(16-21-28)30-22-17-27(33(35(37,38)39)34(30)36(40,41)42)14-11-25-12-18-29(19-13-25)47-32(44)4-2/h3-4,12-13,15-22H,1-2,5-11,14,23-24H2.
What are the key properties of 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate?
8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate has a molecular weight of 662.67 g/mol, XLogP of 9.72, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate is sourced from PubChem (CID 89021164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).