[5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate

C40H32BrClN4O5 — CID 87441027

About [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate

[5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate (PubChem CID 87441027) has the molecular formula C40H32BrClN4O5 and a molecular weight of 764.08 g/mol. Its IUPAC name is [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

• Compound Name: [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate
• PubChem CID: 87441027
• Molecular Formula: C40H32BrClN4O5
• Molecular Weight: 764.08 g/mol
• Exact Mass: 762.12
• IUPAC Name: [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate
• SMILES: CCOc1cccc(-c2ccc(Nc3ccc(Cl)cc3C(=O)OC(=O)c3cc(Br)ccc3Nc3ccc(-c4cccc(OCC)c4)nc3)cn2)c1
• InChI: InChI=1S/C40H32BrClN4O5/c1-3-49-31-9-5-7-25(19-31)35-17-13-29(23-43-35)45-37-15-11-27(41)21-33(37)39(47)51-40(48)34-22-28(42)12-16-38(34)46-30-14-18-36(44-24-30)26-8-6-10-32(20-26)50-4-2/h5-24,45-46H,3-4H2,1-2H3
• InChIKey: QODZSDZBIAXBNM-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.08
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate?

The IUPAC name of [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate (CID 87441027) is [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate.

What is the SMILES notation for [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate?

The canonical SMILES for [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate is CCOc1cccc(-c2ccc(Nc3ccc(Cl)cc3C(=O)OC(=O)c3cc(Br)ccc3Nc3ccc(-c4cccc(OCC)c4)nc3)cn2)c1.

What is the InChIKey of [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate?

The InChIKey is QODZSDZBIAXBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BrClN4O5/c1-3-49-31-9-5-7-25(19-31)35-17-13-29(23-43-35)45-37-15-11-27(41)21-33(37)39(47)51-40(48)34-22-28(42)12-16-38(34)46-30-14-18-36(44-24-30)26-8-6-10-32(20-26)50-4-2/h5-24,45-46H,3-4H2,1-2H3.

What are the key properties of [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate?

[5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate has a molecular weight of 764.08 g/mol, XLogP of 10.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 87441027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).