[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate

C15H15F3O6 — CID 177277344

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H15F3O6/c1-9(2)13(20)22-7-11(19)8-23-14(21)10-3-5-12(6-4-10)24-15(16,17)18/h3-6,11,19H,1,7-8H2,2H3
InChIKeySNDZTHVBDREMOY-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.22
Rot. Bonds7

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate (PubChem CID 177277344) has the molecular formula C15H15F3O6 and a molecular weight of 348.27 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
PubChem CID177277344
Molecular FormulaC15H15F3O6
Molecular Weight348.27 g/mol
Exact Mass348.08
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H15F3O6/c1-9(2)13(20)22-7-11(19)8-23-14(21)10-3-5-12(6-4-10)24-15(16,17)18/h3-6,11,19H,1,7-8H2,2H3
InChIKeySNDZTHVBDREMOY-UHFFFAOYSA-N
XLogP2.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.22
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

[2-hydroxy-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]propyl] 2-methylprop-2-enoate
CID 177277255
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
CID 160649361
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate (CID 177277344) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate is C=C(C)C(=O)OCC(O)COC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is SNDZTHVBDREMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O6/c1-9(2)13(20)22-7-11(19)8-23-14(21)10-3-5-12(6-4-10)24-15(16,17)18/h3-6,11,19H,1,7-8H2,2H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 348.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177277344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).