[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C23H18F3NO4 — CID 2406143

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3NO4/c1-30-20-9-5-4-8-19(20)27-21(28)14-31-22(29)18-7-3-2-6-17(18)15-10-12-16(13-11-15)23(24,25)26/h2-13H,14H2,1H3,(H,27,28)
InChIKeyWSMYTJATEZBSPB-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.18
Rot. Bonds6

About [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2406143) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2406143
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3NO4/c1-30-20-9-5-4-8-19(20)27-21(28)14-31-22(29)18-7-3-2-6-17(18)15-10-12-16(13-11-15)23(24,25)26/h2-13H,14H2,1H3,(H,27,28)
InChIKeyWSMYTJATEZBSPB-UHFFFAOYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7554634
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-oxo-2-(2-phenylanilino)ethyl] 2,6-dimethoxybenzoate
CID 8002666
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 42964864
[2-(2-fluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229246
N-(2-methoxyphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109039356
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2406143) is [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is COc1ccccc1NC(=O)COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is WSMYTJATEZBSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-30-20-9-5-4-8-19(20)27-21(28)14-31-22(29)18-7-3-2-6-17(18)15-10-12-16(13-11-15)23(24,25)26/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 429.39 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2406143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).