[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C20H13ClN2O4 — CID 2391818

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C20H13ClN2O4/c21-15-6-5-14(10-22)17(9-15)23-19(25)11-27-20(26)16-7-12-3-1-2-4-13(12)8-18(16)24/h1-9,24H,11H2,(H,23,25)
InChIKeyHLFMWYSDGWAZNJ-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.87
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 2391818) has the molecular formula C20H13ClN2O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID2391818
Molecular FormulaC20H13ClN2O4
Molecular Weight380.79 g/mol
Exact Mass380.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C20H13ClN2O4/c21-15-6-5-14(10-22)17(9-15)23-19(25)11-27-20(26)16-7-12-3-1-2-4-13(12)8-18(16)24/h1-9,24H,11H2,(H,23,25)
InChIKeyHLFMWYSDGWAZNJ-UHFFFAOYSA-N
XLogP3.87
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2476379
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891494
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 2391818) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is HLFMWYSDGWAZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4/c21-15-6-5-14(10-22)17(9-15)23-19(25)11-27-20(26)16-7-12-3-1-2-4-13(12)8-18(16)24/h1-9,24H,11H2,(H,23,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 380.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2391818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).