4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C18H13ClF3NO5 — CID 41089233

IUPAC4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3NO5/c1-27-16(25)10-2-4-11(5-3-10)17(26)28-9-15(24)23-14-7-6-12(19)8-13(14)18(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyIYDNSUUFGRYSRG-UHFFFAOYSA-N
MW415.75 g/mol
LogP3.94
Rot. Bonds5

About 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 41089233) has the molecular formula C18H13ClF3NO5 and a molecular weight of 415.75 g/mol. Its IUPAC name is 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID41089233
Molecular FormulaC18H13ClF3NO5
Molecular Weight415.75 g/mol
Exact Mass415.04
IUPAC Name4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3NO5/c1-27-16(25)10-2-4-11(5-3-10)17(26)28-9-15(24)23-14-7-6-12(19)8-13(14)18(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyIYDNSUUFGRYSRG-UHFFFAOYSA-N
XLogP3.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238795
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46519896
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2367730
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38698880
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42983764
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41463972
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 41089233) is 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is IYDNSUUFGRYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO5/c1-27-16(25)10-2-4-11(5-3-10)17(26)28-9-15(24)23-14-7-6-12(19)8-13(14)18(20,21)22/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 415.75 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 41089233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).