[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate

C21H16N2O4 — CID 7468206

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ccccc2c1O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H16N2O4/c1-13(20(25)23-16-9-6-14(12-22)7-10-16)27-21(26)18-11-8-15-4-2-3-5-17(15)19(18)24/h2-11,13,24H,1H3,(H,23,25)/t13-/m1/s1
InChIKeyJQOJGTTVFGPVEC-CYBMUJFWSA-N
MW360.37 g/mol
LogP3.60
Rot. Bonds4

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 7468206) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID7468206
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ccccc2c1O)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H16N2O4/c1-13(20(25)23-16-9-6-14(12-22)7-10-16)27-21(26)18-11-8-15-4-2-3-5-17(15)19(18)24/h2-11,13,24H,1H3,(H,23,25)/t13-/m1/s1
InChIKeyJQOJGTTVFGPVEC-CYBMUJFWSA-N
XLogP3.60
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7890854
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 2558660
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468200
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42888803
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468177
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468232
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7891029
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7284182
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468159

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate (CID 7468206) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate is C[C@@H](OC(=O)c1ccc2ccccc2c1O)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is JQOJGTTVFGPVEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-13(20(25)23-16-9-6-14(12-22)7-10-16)27-21(26)18-11-8-15-4-2-3-5-17(15)19(18)24/h2-11,13,24H,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7468206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).