[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C19H12Cl3NO3 — CID 2400883

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc2ccccc12
InChIInChI=1S/C19H12Cl3NO3/c20-13-8-9-14(21)18(22)17(13)19(25)26-10-16(24)23-15-7-3-5-11-4-1-2-6-12(11)15/h1-9H,10H2,(H,23,24)
InChIKeyWMGYPURDUWAWIO-UHFFFAOYSA-N
MW408.67 g/mol
LogP5.60
Rot. Bonds4

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 2400883) has the molecular formula C19H12Cl3NO3 and a molecular weight of 408.67 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID2400883
Molecular FormulaC19H12Cl3NO3
Molecular Weight408.67 g/mol
Exact Mass406.99
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc2ccccc12
InChIInChI=1S/C19H12Cl3NO3/c20-13-8-9-14(21)18(22)17(13)19(25)26-10-16(24)23-15-7-3-5-11-4-1-2-6-12(11)15/h1-9H,10H2,(H,23,24)
InChIKeyWMGYPURDUWAWIO-UHFFFAOYSA-N
XLogP5.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825008
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619913
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799825
[2-(2-fluoroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2356595
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-(naphthalen-1-ylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 733915
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891494
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 2400883) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate is O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is WMGYPURDUWAWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3NO3/c20-13-8-9-14(21)18(22)17(13)19(25)26-10-16(24)23-15-7-3-5-11-4-1-2-6-12(11)15/h1-9H,10H2,(H,23,24).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 408.67 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2400883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).