[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate

C18H21F3O5 — CID 177277238

IUPAC[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(Oc2ccc(OC(F)(F)F)cc2)C(O)C1
InChIInChI=1S/C18H21F3O5/c1-11(2)17(23)24-10-12-3-8-16(15(22)9-12)25-13-4-6-14(7-5-13)26-18(19,20)21/h4-7,12,15-16,22H,1,3,8-10H2,2H3
InChIKeyPOSOGJTVUAKHFH-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.61
Rot. Bonds6

About [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate

[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate (PubChem CID 177277238) has the molecular formula C18H21F3O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate
PubChem CID177277238
Molecular FormulaC18H21F3O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(Oc2ccc(OC(F)(F)F)cc2)C(O)C1
InChIInChI=1S/C18H21F3O5/c1-11(2)17(23)24-10-12-3-8-16(15(22)9-12)25-13-4-6-14(7-5-13)26-18(19,20)21/h4-7,12,15-16,22H,1,3,8-10H2,2H3
InChIKeyPOSOGJTVUAKHFH-UHFFFAOYSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277314
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290202
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277249
[4-(2-cyclohexylacetyl)oxy-3-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290197
[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
CID 177277268
[4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 118458159
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid
CID 151410073
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate (CID 177277238) is [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(Oc2ccc(OC(F)(F)F)cc2)C(O)C1.
What is the InChIKey of [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate?
The InChIKey is POSOGJTVUAKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O5/c1-11(2)17(23)24-10-12-3-8-16(15(22)9-12)25-13-4-6-14(7-5-13)26-18(19,20)21/h4-7,12,15-16,22H,1,3,8-10H2,2H3.
What are the key properties of [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate?
[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate has a molecular weight of 374.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 177277238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).