[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate

C19H13Cl3N2O3 — CID 23904784

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate
SMILESNc1cc2ccccc2cc1C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3/c20-12-7-14(21)18(15(22)8-12)24-17(25)9-27-19(26)13-5-10-3-1-2-4-11(10)6-16(13)23/h1-8H,9,23H2,(H,24,25)
InChIKeyDVCBODBBTMNJGI-UHFFFAOYSA-N
MW423.68 g/mol
LogP5.18
Rot. Bonds4

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate (PubChem CID 23904784) has the molecular formula C19H13Cl3N2O3 and a molecular weight of 423.68 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate
PubChem CID23904784
Molecular FormulaC19H13Cl3N2O3
Molecular Weight423.68 g/mol
Exact Mass422.00
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate
SMILESNc1cc2ccccc2cc1C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3/c20-12-7-14(21)18(15(22)8-12)24-17(25)9-27-19(26)13-5-10-3-1-2-4-11(10)6-16(13)23/h1-8H,9,23H2,(H,24,25)
InChIKeyDVCBODBBTMNJGI-UHFFFAOYSA-N
XLogP5.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807
2-(4-aminophenoxy)-N-(2,4,6-trichlorophenyl)acetamide
CID 61027526
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23828494
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(2-chlorophenoxy)acetate
CID 41465862
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2357417
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604992
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate (CID 23904784) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate is Nc1cc2ccccc2cc1C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate?
The InChIKey is DVCBODBBTMNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3/c20-12-7-14(21)18(15(22)8-12)24-17(25)9-27-19(26)13-5-10-3-1-2-4-11(10)6-16(13)23/h1-8H,9,23H2,(H,24,25).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate has a molecular weight of 423.68 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 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] 3-aminonaphthalene-2-carboxylate is sourced from PubChem (CID 23904784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).