acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury

C17H20F3HgNO7 — CID 134838221

IUPACacetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury
SMILESCCOC(=O)C(Cc1cc(OC)c(OC)cc1[Hg]OC(C)=O)NC(=O)C(F)(F)F
InChIInChI=1S/C15H17F3NO5.C2H4O2.Hg/c1-4-24-13(20)10(19-14(21)15(16,17)18)7-9-5-6-11(22-2)12(8-9)23-3;1-2(3)4;/h6,8,10H,4,7H2,1-3H3,(H,19,21);1H3,(H,3,4);/q;;+1/p-1
InChIKeyZJLTYDVDVBWWOP-UHFFFAOYSA-M
MW607.93 g/mol
LogP1.04
Rot. Bonds9

About acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury

acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury (PubChem CID 134838221) has the molecular formula C17H20F3HgNO7 and a molecular weight of 607.93 g/mol. Its IUPAC name is acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury.

Molecular Properties

Compound Nameacetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury
PubChem CID134838221
Molecular FormulaC17H20F3HgNO7
Molecular Weight607.93 g/mol
Exact Mass609.09
IUPAC Nameacetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury
SMILESCCOC(=O)C(Cc1cc(OC)c(OC)cc1[Hg]OC(C)=O)NC(=O)C(F)(F)F
InChIInChI=1S/C15H17F3NO5.C2H4O2.Hg/c1-4-24-13(20)10(19-14(21)15(16,17)18)7-9-5-6-11(22-2)12(8-9)23-3;1-2(3)4;/h6,8,10H,4,7H2,1-3H3,(H,19,21);1H3,(H,3,4);/q;;+1/p-1
InChIKeyZJLTYDVDVBWWOP-UHFFFAOYSA-M
XLogP1.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.93
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-Acetylvanilalanine
CID 12681285
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 4299029
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759022
[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 16308818
(S)-3-(4-Hydroxy-phenyl)-2-[(E)-3-(4-methoxy-3-pentyloxy-phenyl)-acryloylamino]-propionic acid methyl ester
CID 44316548
(S)-2-[(E)-3-(4-Methoxy-3-pentyloxy-phenyl)-acryloylamino]-3-phenyl-propionic acid methyl ester
CID 44316708
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 73355876
ethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 76307996
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-5-phenylpentanamide
CID 156017819
Sinuxylamide A
CID 164615709
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 1745292
[2-(Cyclohexylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2343743

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury?
The IUPAC name of acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury (CID 134838221) is acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury.
What is the SMILES notation for acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury?
The canonical SMILES for acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury is CCOC(=O)C(Cc1cc(OC)c(OC)cc1[Hg]OC(C)=O)NC(=O)C(F)(F)F.
What is the InChIKey of acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury?
The InChIKey is ZJLTYDVDVBWWOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F3NO5.C2H4O2.Hg/c1-4-24-13(20)10(19-14(21)15(16,17)18)7-9-5-6-11(22-2)12(8-9)23-3;1-2(3)4;/h6,8,10H,4,7H2,1-3H3,(H,19,21);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury?
acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury has a molecular weight of 607.93 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[2-[3-ethoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-4,5-dimethoxyphenyl]mercury is sourced from PubChem (CID 134838221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).