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

C27H22Cl2N2O4 — CID 70916967

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

amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate (PubChem CID 70916967) has the molecular formula C27H22Cl2N2O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate
• PubChem CID: 70916967
• Molecular Formula: C27H22Cl2N2O4
• Molecular Weight: 509.39 g/mol
• Exact Mass: 508.10
• IUPAC Name: amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate
• SMILES: NOC(=O)c1ccc(CCn2c(COc3cccc(-c4ccccc4)c3)c(Cl)cc(Cl)c2=O)cc1
• InChI: InChI=1S/C27H22Cl2N2O4/c28-23-16-24(29)26(32)31(14-13-18-9-11-20(12-10-18)27(33)35-30)25(23)17-34-22-8-4-7-21(15-22)19-5-2-1-3-6-19/h1-12,15-16H,13-14,17,30H2
• InChIKey: BSMMAGIGDWBETF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	5.67
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-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate?

The IUPAC name of amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate (CID 70916967) is amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate.

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

The canonical SMILES for amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate is NOC(=O)c1ccc(CCn2c(COc3cccc(-c4ccccc4)c3)c(Cl)cc(Cl)c2=O)cc1.

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

The InChIKey is BSMMAGIGDWBETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4/c28-23-16-24(29)26(32)31(14-13-18-9-11-20(12-10-18)27(33)35-30)25(23)17-34-22-8-4-7-21(15-22)19-5-2-1-3-6-19/h1-12,15-16H,13-14,17,30H2.

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

amino 4-[2-[3,5-dichloro-2-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate has a molecular weight of 509.39 g/mol, XLogP of 5.67, 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-oxo-6-[(3-phenylphenoxy)methyl]-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 70916967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).