[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C20H15ClF3NO5 — CID 4579365

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1
InChIInChI=1S/C20H15ClF3NO5/c21-13-6-7-15(14(10-13)20(22,23)24)25-18(26)17(12-4-2-1-3-5-12)30-19(27)16-11-28-8-9-29-16/h1-7,10-11,17H,8-9H2,(H,25,26)
InChIKeyNKJZDWWHWWBAIB-UHFFFAOYSA-N
MW441.79 g/mol
LogP4.47
Rot. Bonds5

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 4579365) has the molecular formula C20H15ClF3NO5 and a molecular weight of 441.79 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID4579365
Molecular FormulaC20H15ClF3NO5
Molecular Weight441.79 g/mol
Exact Mass441.06
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1
InChIInChI=1S/C20H15ClF3NO5/c21-13-6-7-15(14(10-13)20(22,23)24)25-18(26)17(12-4-2-1-3-5-12)30-19(27)16-11-28-8-9-29-16/h1-7,10-11,17H,8-9H2,(H,25,26)
InChIKeyNKJZDWWHWWBAIB-UHFFFAOYSA-N
XLogP4.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 4579365) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is NKJZDWWHWWBAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO5/c21-13-6-7-15(14(10-13)20(22,23)24)25-18(26)17(12-4-2-1-3-5-12)30-19(27)16-11-28-8-9-29-16/h1-7,10-11,17H,8-9H2,(H,25,26).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 441.79 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 4579365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).