6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

C21H25F3O5 — CID 137481787

IUPAC6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C21H25F3O5/c1-16(2)20(26)28-14-6-4-3-5-13-27-18-10-7-17(8-11-18)9-12-19(25)29-15-21(22,23)24/h7-12H,1,3-6,13-15H2,2H3/b12-9+
InChIKeyVXJSFIHWXIXICR-FMIVXFBMSA-N
MW414.42 g/mol
LogP4.86
Rot. Bonds12

About 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 137481787) has the molecular formula C21H25F3O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
PubChem CID137481787
Molecular FormulaC21H25F3O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C21H25F3O5/c1-16(2)20(26)28-14-6-4-3-5-13-27-18-10-7-17(8-11-18)9-12-19(25)29-15-21(22,23)24/h7-12H,1,3-6,13-15H2,2H3/b12-9+
InChIKeyVXJSFIHWXIXICR-FMIVXFBMSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.86
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'}

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Related Compounds

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6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
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3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
6-[4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102591600
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 137481787) is 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is VXJSFIHWXIXICR-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H25F3O5/c1-16(2)20(26)28-14-6-4-3-5-13-27-18-10-7-17(8-11-18)9-12-19(25)29-15-21(22,23)24/h7-12H,1,3-6,13-15H2,2H3/b12-9+.
What are the key properties of 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 414.42 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 137481787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).