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

C19H21F3O6 — CID 177277249

IUPAC[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCC(OC(=O)Cc2ccc(OC(F)(F)F)cc2)C(O)C1
InChIInChI=1S/C19H21F3O6/c1-2-17(24)26-11-13-5-8-16(15(23)9-13)27-18(25)10-12-3-6-14(7-4-12)28-19(20,21)22/h2-4,6-7,13,15-16,23H,1,5,8-11H2
InChIKeyAWNHHIIOFSGITL-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.93
Rot. Bonds7

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

[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate (PubChem CID 177277249) has the molecular formula C19H21F3O6 and a molecular weight of 402.37 g/mol. Its IUPAC name is [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
PubChem CID177277249
Molecular FormulaC19H21F3O6
Molecular Weight402.37 g/mol
Exact Mass402.13
IUPAC Name[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCC(OC(=O)Cc2ccc(OC(F)(F)F)cc2)C(O)C1
InChIInChI=1S/C19H21F3O6/c1-2-17(24)26-11-13-5-8-16(15(23)9-13)27-18(25)10-12-3-6-14(7-4-12)28-19(20,21)22/h2-4,6-7,13,15-16,23H,1,5,8-11H2
InChIKeyAWNHHIIOFSGITL-UHFFFAOYSA-N
XLogP2.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277314
[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
CID 177277268
[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
CID 167019590
[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate
CID 177277238
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl prop-2-enoate
CID 89283429
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane
CID 158221580
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290202

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate?
The IUPAC name of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate (CID 177277249) is [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate is C=CC(=O)OCC1CCC(OC(=O)Cc2ccc(OC(F)(F)F)cc2)C(O)C1.
What is the InChIKey of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate?
The InChIKey is AWNHHIIOFSGITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O6/c1-2-17(24)26-11-13-5-8-16(15(23)9-13)27-18(25)10-12-3-6-14(7-4-12)28-19(20,21)22/h2-4,6-7,13,15-16,23H,1,5,8-11H2.
What are the key properties of [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate?
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate has a molecular weight of 402.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 177277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).