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

C20H15ClF3NO5 — CID 5201232

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1=COCCO1
InChIInChI=1S/C20H15ClF3NO5/c21-15-7-6-13(10-14(15)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)
InChIKeyUYGDOIJFVNINBR-UHFFFAOYSA-N
MW441.79 g/mol
LogP4.47
Rot. Bonds5

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 5201232) has the molecular formula C20H15ClF3NO5 and a molecular weight of 441.79 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID5201232
Molecular FormulaC20H15ClF3NO5
Molecular Weight441.79 g/mol
Exact Mass441.06
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1=COCCO1
InChIInChI=1S/C20H15ClF3NO5/c21-15-7-6-13(10-14(15)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)
InChIKeyUYGDOIJFVNINBR-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

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2646822
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
CID 2386513
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 42524321
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
CID 42933146
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2392123
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2479919
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
4-O-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5183522

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 5201232) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1=COCCO1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is UYGDOIJFVNINBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO5/c21-15-7-6-13(10-14(15)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-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[4-chloro-3-(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-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 5201232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).