amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C24H22Cl2N2O4 — CID 89098724

About amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate

amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 89098724) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 89098724
• Molecular Formula: C24H22Cl2N2O4
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.10
• IUPAC Name: amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CCOc1ccccc1/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)ON)cc1
• InChI: InChI=1S/C24H22Cl2N2O4/c1-2-31-22-6-4-3-5-17(22)11-12-21-19(25)15-20(26)23(29)28(21)14-13-16-7-9-18(10-8-16)24(30)32-27/h3-12,15H,2,13-14,27H2,1H3/b12-11+
• InChIKey: RSNUOKTWLBGNLB-VAWYXSNFSA-N
• XLogP: 5.00
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 89098724) is amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

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

The canonical SMILES for amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CCOc1ccccc1/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)ON)cc1.

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

The InChIKey is RSNUOKTWLBGNLB-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c1-2-31-22-6-4-3-5-17(22)11-12-21-19(25)15-20(26)23(29)28(21)14-13-16-7-9-18(10-8-16)24(30)32-27/h3-12,15H,2,13-14,27H2,1H3/b12-11+.

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

amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 473.36 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for amino 4-[2-[3,5-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 89098724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).