(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate

C19H17ClF3NO4 — CID 22992416

IUPAC(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
SMILESCC(=O)NCCC(Oc1cccc(C(F)(F)F)c1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-12(25)24-10-9-17(18(26)28-15-7-5-14(20)6-8-15)27-16-4-2-3-13(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)
InChIKeyPGUMNZOCHDGIRE-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.24
Rot. Bonds7

About (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate

(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate (PubChem CID 22992416) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
PubChem CID22992416
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
SMILESCC(=O)NCCC(Oc1cccc(C(F)(F)F)c1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-12(25)24-10-9-17(18(26)28-15-7-5-14(20)6-8-15)27-16-4-2-3-13(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)
InChIKeyPGUMNZOCHDGIRE-UHFFFAOYSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate
CID 18772295
(4-chlorophenyl) 2-[[3-(trifluoromethyl)phenyl]methoxy]propanoate
CID 57099089
2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
CID 158156300
(2R)-2-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541246
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 43001904
(2S)-2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 26241557
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate?
The IUPAC name of (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate (CID 22992416) is (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate.
What is the SMILES notation for (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate?
The canonical SMILES for (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate is CC(=O)NCCC(Oc1cccc(C(F)(F)F)c1)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate?
The InChIKey is PGUMNZOCHDGIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-12(25)24-10-9-17(18(26)28-15-7-5-14(20)6-8-15)27-16-4-2-3-13(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25).
What are the key properties of (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate?
(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 415.80 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 22992416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).