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

C20H17ClF3NO3 — CID 7355469

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClF3NO3/c1-12-9-13(2)19(16(21)10-12)25-17(26)11-28-18(27)8-5-14-3-6-15(7-4-14)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)/b8-5+
InChIKeyUXTQMEIEPIQTLO-VMPITWQZSA-N
MW411.81 g/mol
LogP5.17
Rot. Bonds5

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

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355469) 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-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355469
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClF3NO3/c1-12-9-13(2)19(16(21)10-12)25-17(26)11-28-18(27)8-5-14-3-6-15(7-4-14)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)/b8-5+
InChIKeyUXTQMEIEPIQTLO-VMPITWQZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355469) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UXTQMEIEPIQTLO-VMPITWQZSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-12-9-13(2)19(16(21)10-12)25-17(26)11-28-18(27)8-5-14-3-6-15(7-4-14)20(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)/b8-5+.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(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-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).