[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate

C18H19F3O6 — CID 177277268

IUPAC[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
SMILESC=CC(=O)OCC1CCC(O)C(OC(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C18H19F3O6/c1-2-16(23)25-10-11-3-8-14(22)15(9-11)26-17(24)12-4-6-13(7-5-12)27-18(19,20)21/h2,4-7,11,14-15,22H,1,3,8-10H2
InChIKeyNSWKXWCNDIDBRN-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.00
Rot. Bonds6

About [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate

[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate (PubChem CID 177277268) has the molecular formula C18H19F3O6 and a molecular weight of 388.34 g/mol. Its IUPAC name is [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
PubChem CID177277268
Molecular FormulaC18H19F3O6
Molecular Weight388.34 g/mol
Exact Mass388.11
IUPAC Name[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
SMILESC=CC(=O)OCC1CCC(O)C(OC(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C18H19F3O6/c1-2-16(23)25-10-11-3-8-14(22)15(9-11)26-17(24)12-4-6-13(7-5-12)27-18(19,20)21/h2,4-7,11,14-15,22H,1,3,8-10H2
InChIKeyNSWKXWCNDIDBRN-UHFFFAOYSA-N
XLogP3.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.00
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
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277249
[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
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
CID 167019590
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[(6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89264192
[6-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxybenzoate
CID 59584005
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate (CID 177277268) is [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate is C=CC(=O)OCC1CCC(O)C(OC(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is NSWKXWCNDIDBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O6/c1-2-16(23)25-10-11-3-8-14(22)15(9-11)26-17(24)12-4-6-13(7-5-12)27-18(19,20)21/h2,4-7,11,14-15,22H,1,3,8-10H2.
What are the key properties of [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate?
[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 388.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177277268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).