[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C20H17ClF3NO4 — CID 31828808

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3NO4/c1-2-28-15-7-3-13(4-8-15)5-10-19(27)29-12-18(26)25-17-9-6-14(21)11-16(17)20(22,23)24/h3-11H,2,12H2,1H3,(H,25,26)/b10-5+
InChIKeyAJDUVPIVRAMEPO-BJMVGYQFSA-N
MW427.81 g/mol
LogP4.95
Rot. Bonds7

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 31828808) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID31828808
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3NO4/c1-2-28-15-7-3-13(4-8-15)5-10-19(27)29-12-18(26)25-17-9-6-14(21)11-16(17)20(22,23)24/h3-11H,2,12H2,1H3,(H,25,26)/b10-5+
InChIKeyAJDUVPIVRAMEPO-BJMVGYQFSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2546132
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313512
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41463972
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953261
[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 31828808) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is AJDUVPIVRAMEPO-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c1-2-28-15-7-3-13(4-8-15)5-10-19(27)29-12-18(26)25-17-9-6-14(21)11-16(17)20(22,23)24/h3-11H,2,12H2,1H3,(H,25,26)/b10-5+.
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 427.81 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 31828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).