[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H17ClF3NO3 — CID 7764538

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C20H17ClF3NO3/c1-12-8-13(2)19(16(21)9-12)25-17(26)11-28-18(27)7-6-14-4-3-5-15(10-14)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)/b7-6+
InChIKeyJYRKBWSKJDMGOY-VOTSOKGWSA-N
MW411.81 g/mol
LogP5.17
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7764538) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7764538
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C20H17ClF3NO3/c1-12-8-13(2)19(16(21)9-12)25-17(26)11-28-18(27)7-6-14-4-3-5-15(10-14)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)/b7-6+
InChIKeyJYRKBWSKJDMGOY-VOTSOKGWSA-N
XLogP5.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate 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-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 7764538) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is JYRKBWSKJDMGOY-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-12-8-13(2)19(16(21)9-12)25-17(26)11-28-18(27)7-6-14-4-3-5-15(10-14)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)/b7-6+.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 411.81 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).