methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate

C19H15F4NO5 — CID 142683884

IUPACmethyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2cc(F)ccc2C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C19H15F4NO5/c1-10(25)29-16-6-4-13(9-14(16)18(27)28-2)24-17(26)8-11-7-12(20)3-5-15(11)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,26)
InChIKeyKZHGXGVAYHQJES-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate

methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate (PubChem CID 142683884) has the molecular formula C19H15F4NO5 and a molecular weight of 413.32 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate
PubChem CID142683884
Molecular FormulaC19H15F4NO5
Molecular Weight413.32 g/mol
Exact Mass413.09
IUPAC Namemethyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2cc(F)ccc2C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C19H15F4NO5/c1-10(25)29-16-6-4-13(9-14(16)18(27)28-2)24-17(26)8-11-7-12(20)3-5-15(11)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,26)
InChIKeyKZHGXGVAYHQJES-UHFFFAOYSA-N
XLogP3.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-[[2-(2,5-difluorophenyl)acetyl]amino]benzene-1,2-dicarboxylate
CID 102407593
methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
CID 142683865
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
CID 10386671
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
2-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 71076797
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
CID 60505443
methyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoate
CID 38236695
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750375

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate (CID 142683884) is methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)Cc2cc(F)ccc2C(F)(F)F)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate?
The InChIKey is KZHGXGVAYHQJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO5/c1-10(25)29-16-6-4-13(9-14(16)18(27)28-2)24-17(26)8-11-7-12(20)3-5-15(11)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate?
methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate has a molecular weight of 413.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate is sourced from PubChem (CID 142683884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).