[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H12Cl2F3NO3 — CID 29141588

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H12Cl2F3NO3/c19-13-5-2-6-14(17(13)20)24-15(25)10-27-16(26)8-7-11-3-1-4-12(9-11)18(21,22)23/h1-9H,10H2,(H,24,25)/b8-7+
InChIKeyWKNKYGQVCZUSMJ-BQYQJAHWSA-N
MW418.20 g/mol
LogP5.21
Rot. Bonds5

About [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 29141588) has the molecular formula C18H12Cl2F3NO3 and a molecular weight of 418.20 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID29141588
Molecular FormulaC18H12Cl2F3NO3
Molecular Weight418.20 g/mol
Exact Mass417.01
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H12Cl2F3NO3/c19-13-5-2-6-14(17(13)20)24-15(25)10-27-16(26)8-7-11-3-1-4-12(9-11)18(21,22)23/h1-9H,10H2,(H,24,25)/b8-7+
InChIKeyWKNKYGQVCZUSMJ-BQYQJAHWSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.20
LogP ≤ 55.21
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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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790
[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967768
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764744
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142782
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 29141588) is [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is WKNKYGQVCZUSMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO3/c19-13-5-2-6-14(17(13)20)24-15(25)10-27-16(26)8-7-11-3-1-4-12(9-11)18(21,22)23/h1-9H,10H2,(H,24,25)/b8-7+.
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 418.20 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 29141588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).