[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C22H17Cl3N2O3 — CID 23884896

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3N2O3/c23-14-9-16(25)19(10-15(14)24)27-20(28)11-30-22(29)21-12-5-1-3-7-17(12)26-18-8-4-2-6-13(18)21/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,28)
InChIKeyRJTGQRWBFJDSHT-UHFFFAOYSA-N
MW463.75 g/mol
LogP5.87
Rot. Bonds4

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23884896) has the molecular formula C22H17Cl3N2O3 and a molecular weight of 463.75 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23884896
Molecular FormulaC22H17Cl3N2O3
Molecular Weight463.75 g/mol
Exact Mass462.03
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3N2O3/c23-14-9-16(25)19(10-15(14)24)27-20(28)11-30-22(29)21-12-5-1-3-7-17(12)26-18-8-4-2-6-13(18)21/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,28)
InChIKeyRJTGQRWBFJDSHT-UHFFFAOYSA-N
XLogP5.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889926
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707
[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913819
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4803191
[2-oxo-2-(2-phenylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533544
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(2-ethoxyanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335274

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23884896) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is RJTGQRWBFJDSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O3/c23-14-9-16(25)19(10-15(14)24)27-20(28)11-30-22(29)21-12-5-1-3-7-17(12)26-18-8-4-2-6-13(18)21/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,28).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 463.75 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23884896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).