[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

C21H16Cl2N4O4 — CID 136882140

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 136882140) has the molecular formula C21H16Cl2N4O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
• PubChem CID: 136882140
• Molecular Formula: C21H16Cl2N4O4
• Molecular Weight: 459.29 g/mol
• Exact Mass: 458.05
• IUPAC Name: [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C21H16Cl2N4O4/c1-12(20(29)25-19-17(23)10-13(22)11-24-19)31-21(30)16-4-2-3-5-18(16)27-26-14-6-8-15(28)9-7-14/h2-12,28H,1H3,(H,24,25,29)/b27-26+/t12-/m0/s1
• InChIKey: TVXWJIJKPCYATF-FZMQBDARSA-N
• XLogP: 5.69
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.29
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?

The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (CID 136882140) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.

What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?

The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is C[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?

The InChIKey is TVXWJIJKPCYATF-FZMQBDARSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4/c1-12(20(29)25-19-17(23)10-13(22)11-24-19)31-21(30)16-4-2-3-5-18(16)27-26-14-6-8-15(28)9-7-14/h2-12,28H,1H3,(H,24,25,29)/b27-26+/t12-/m0/s1.

What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 459.29 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 136882140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).