[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate

C16H17F3O6 — CID 170414258

IUPAC[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC(=O)OC(C)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C16H17F3O6/c1-9(2)14(22)25-15(11-4-6-12(20)7-5-11)23-8-13(21)24-10(3)16(17,18)19/h4-7,10,15,20H,1,8H2,2-3H3
InChIKeyRMKZCPJQQRCOJA-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.02
Rot. Bonds7

About [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate

[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate (PubChem CID 170414258) has the molecular formula C16H17F3O6 and a molecular weight of 362.30 g/mol. Its IUPAC name is [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate
PubChem CID170414258
Molecular FormulaC16H17F3O6
Molecular Weight362.30 g/mol
Exact Mass362.10
IUPAC Name[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC(=O)OC(C)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C16H17F3O6/c1-9(2)14(22)25-15(11-4-6-12(20)7-5-11)23-8-13(21)24-10(3)16(17,18)19/h4-7,10,15,20H,1,8H2,2-3H3
InChIKeyRMKZCPJQQRCOJA-UHFFFAOYSA-N
XLogP3.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate
CID 170414585
1-[3-(4-hydroxyphenyl)sulfonylpropoxy]propyl 2-methylprop-2-enoate
CID 19745482
4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 160641864
1-(4-hydroxyphenyl)ethyl 2-oxopropanoate
CID 139681074
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 2-methylprop-2-enoate;triphenylsulfanium
CID 157452640
1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 59739140
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate
CID 167189028

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate?
The IUPAC name of [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate (CID 170414258) is [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate?
The canonical SMILES for [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OCC(=O)OC(C)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate?
The InChIKey is RMKZCPJQQRCOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O6/c1-9(2)14(22)25-15(11-4-6-12(20)7-5-11)23-8-13(21)24-10(3)16(17,18)19/h4-7,10,15,20H,1,8H2,2-3H3.
What are the key properties of [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate?
[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate has a molecular weight of 362.30 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170414258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).