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

C44H50F8O8 — CID 58776316

IUPAC6-[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
SMILESC=CC(=O)OCCCCCCOc1ccc(CCCOc2ccc(OCCCc3ccc(OCCCCCCOC(=O)C=C)cc3F)c(C(F)(F)F)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C44H50F8O8/c1-3-39(53)59-25-11-7-5-9-23-55-33-19-17-31(35(45)29-33)15-13-27-57-37-21-22-38(42(44(50,51)52)41(37)43(47,48)49)58-28-14-16-32-18-20-34(30-36(32)46)56-24-10-6-8-12-26-60-40(54)4-2/h3-4,17-22,29-30H,1-2,5-16,23-28H2
InChIKeyYYHWQOOVQCRBIP-UHFFFAOYSA-N
MW858.86 g/mol
LogP11.36
Rot. Bonds28

About 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

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 (PubChem CID 58776316) has the molecular formula C44H50F8O8 and a molecular weight of 858.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID58776316
Molecular FormulaC44H50F8O8
Molecular Weight858.86 g/mol
Exact Mass858.34
IUPAC Name6-[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
SMILESC=CC(=O)OCCCCCCOc1ccc(CCCOc2ccc(OCCCc3ccc(OCCCCCCOC(=O)C=C)cc3F)c(C(F)(F)F)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C44H50F8O8/c1-3-39(53)59-25-11-7-5-9-23-55-33-19-17-31(35(45)29-33)15-13-27-57-37-21-22-38(42(44(50,51)52)41(37)43(47,48)49)58-28-14-16-32-18-20-34(30-36(32)46)56-24-10-6-8-12-26-60-40(54)4-2/h3-4,17-22,29-30H,1-2,5-16,23-28H2
InChIKeyYYHWQOOVQCRBIP-UHFFFAOYSA-N
XLogP11.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.86
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
[4-[3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776217
[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-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
CID 174332719
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
CID 89021164
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCOc1ccc(CCCOc2ccc(OCCCc3ccc(OCCCCCCOC(=O)C=C)cc3F)c(C(F)(F)F)c2C(F)(F)F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is YYHWQOOVQCRBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F8O8/c1-3-39(53)59-25-11-7-5-9-23-55-33-19-17-31(35(45)29-33)15-13-27-57-37-21-22-38(42(44(50,51)52)41(37)43(47,48)49)58-28-14-16-32-18-20-34(30-36(32)46)56-24-10-6-8-12-26-60-40(54)4-2/h3-4,17-22,29-30H,1-2,5-16,23-28H2.
What are the key properties of 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?
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 has a molecular weight of 858.86 g/mol, XLogP of 11.36, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58776316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).