amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C23H22Cl2N2O5 — CID 70916972

About amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 70916972) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 70916972
• Molecular Formula: C23H22Cl2N2O5
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.09
• IUPAC Name: amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CCOc1ccccc1OCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)ON)cc1
• InChI: InChI=1S/C23H22Cl2N2O5/c1-2-30-20-5-3-4-6-21(20)31-14-19-17(24)13-18(25)22(28)27(19)12-11-15-7-9-16(10-8-15)23(29)32-26/h3-10,13H,2,11-12,14,26H2,1H3
• InChIKey: RYAXUESIXSMFCD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 70916972) is amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CCOc1ccccc1OCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)ON)cc1.

What is the InChIKey of amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is RYAXUESIXSMFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-2-30-20-5-3-4-6-21(20)31-14-19-17(24)13-18(25)22(28)27(19)12-11-15-7-9-16(10-8-15)23(29)32-26/h3-10,13H,2,11-12,14,26H2,1H3.

What are the key properties of amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 477.34 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 70916972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).