[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate

C19H21F3O7 — CID 177277314

IUPAC[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCC(OC(=O)COc2ccc(OC(F)(F)F)cc2)C(O)C1
InChIInChI=1S/C19H21F3O7/c1-2-17(24)27-10-12-3-8-16(15(23)9-12)28-18(25)11-26-13-4-6-14(7-5-13)29-19(20,21)22/h2,4-7,12,15-16,23H,1,3,8-11H2
InChIKeyJSHWWDGETHNDSC-UHFFFAOYSA-N
MW418.36 g/mol
LogP2.77
Rot. Bonds8

About [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate

[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate (PubChem CID 177277314) has the molecular formula C19H21F3O7 and a molecular weight of 418.36 g/mol. Its IUPAC name is [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
PubChem CID177277314
Molecular FormulaC19H21F3O7
Molecular Weight418.36 g/mol
Exact Mass418.12
IUPAC Name[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCC(OC(=O)COc2ccc(OC(F)(F)F)cc2)C(O)C1
InChIInChI=1S/C19H21F3O7/c1-2-17(24)27-10-12-3-8-16(15(23)9-12)28-18(25)11-26-13-4-6-14(7-5-13)29-19(20,21)22/h2,4-7,12,15-16,23H,1,3,8-11H2
InChIKeyJSHWWDGETHNDSC-UHFFFAOYSA-N
XLogP2.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277249
[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
CID 177277268
[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate
CID 177277238
[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
CID 167019590
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl prop-2-enoate
CID 89283429
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290202
2-[4-(trifluoromethoxy)phenoxy]acetohydrazide
CID 2777305
[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate
CID 166816208
[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate
CID 172684927
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate?
The IUPAC name of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate (CID 177277314) is [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate is C=CC(=O)OCC1CCC(OC(=O)COc2ccc(OC(F)(F)F)cc2)C(O)C1.
What is the InChIKey of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate?
The InChIKey is JSHWWDGETHNDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O7/c1-2-17(24)27-10-12-3-8-16(15(23)9-12)28-18(25)11-26-13-4-6-14(7-5-13)29-19(20,21)22/h2,4-7,12,15-16,23H,1,3,8-11H2.
What are the key properties of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate?
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate has a molecular weight of 418.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 177277314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).