[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate

C20H13Cl3N2O3 — CID 16607705

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl3N2O3/c21-14-9-15(22)20(16(23)10-14)25-17(26)11-28-18(27)7-6-13-4-1-3-12-5-2-8-24-19(12)13/h1-10H,11H2,(H,25,26)/b7-6+
InChIKeyZCSVEEDOXFGMOV-VOTSOKGWSA-N
MW435.69 g/mol
LogP5.39
Rot. Bonds5

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607705) has the molecular formula C20H13Cl3N2O3 and a molecular weight of 435.69 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607705
Molecular FormulaC20H13Cl3N2O3
Molecular Weight435.69 g/mol
Exact Mass434.00
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl3N2O3/c21-14-9-15(22)20(16(23)10-14)25-17(26)11-28-18(27)7-6-13-4-1-3-12-5-2-8-24-19(12)13/h1-10H,11H2,(H,25,26)/b7-6+
InChIKeyZCSVEEDOXFGMOV-VOTSOKGWSA-N
XLogP5.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 55.39
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-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608277
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
2-(3-chlorophenoxy)ethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617759
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607705) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is ZCSVEEDOXFGMOV-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H13Cl3N2O3/c21-14-9-15(22)20(16(23)10-14)25-17(26)11-28-18(27)7-6-13-4-1-3-12-5-2-8-24-19(12)13/h1-10H,11H2,(H,25,26)/b7-6+.
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 435.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).