[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate

C16H15F3O8 — CID 177277233

IUPAC[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate
SMILESC=CC(=O)OCC(O)COC(=O)COC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H15F3O8/c1-2-13(21)24-7-10(20)8-25-14(22)9-26-15(23)11-5-3-4-6-12(11)27-16(17,18)19/h2-6,10,20H,1,7-9H2
InChIKeyWVRYHJYPJOXZAO-UHFFFAOYSA-N
MW392.28 g/mol
LogP1.38
Rot. Bonds9

About [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate

[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate (PubChem CID 177277233) has the molecular formula C16H15F3O8 and a molecular weight of 392.28 g/mol. Its IUPAC name is [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate
PubChem CID177277233
Molecular FormulaC16H15F3O8
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate
SMILESC=CC(=O)OCC(O)COC(=O)COC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H15F3O8/c1-2-13(21)24-7-10(20)8-25-14(22)9-26-15(23)11-5-3-4-6-12(11)27-16(17,18)19/h2-6,10,20H,1,7-9H2
InChIKeyWVRYHJYPJOXZAO-UHFFFAOYSA-N
XLogP1.38
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
[3-(4-fluorophenyl)-2-hydroxypropyl] prop-2-enoate
CID 150618914
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898
[2-hydroxy-3-(2-phenylphenyl)propyl] prop-2-enoate
CID 54032362
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate (CID 177277233) is [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate is C=CC(=O)OCC(O)COC(=O)COC(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate?
The InChIKey is WVRYHJYPJOXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O8/c1-2-13(21)24-7-10(20)8-25-14(22)9-26-15(23)11-5-3-4-6-12(11)27-16(17,18)19/h2-6,10,20H,1,7-9H2.
What are the key properties of [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate?
[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate has a molecular weight of 392.28 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-3-prop-2-enoyloxypropoxy)-2-oxoethyl] 2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177277233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).