4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C40H28N6O3 — CID 164601186

About 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 164601186) has the molecular formula C40H28N6O3 and a molecular weight of 640.70 g/mol. Its IUPAC name is 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• PubChem CID: 164601186
• Molecular Formula: C40H28N6O3
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.22
• IUPAC Name: 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• SMILES: N#Cc1ccc(-c2ccc(/C=N/OCc3ccc(-c4nc5cc(-c6ccccc6)ccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1
• InChI: InChI=1S/C40H28N6O3/c41-23-29-10-19-36(42-24-29)31-11-6-27(7-12-31)25-43-49-26-28-8-13-32(14-9-28)38-39(44-35-17-15-33(16-18-35)40(47)48)46-21-20-34(22-37(46)45-38)30-4-2-1-3-5-30/h1-22,24-25,44H,26H2,(H,47,48)/b43-25+
• InChIKey: XCXHYELFFSDRJA-HYNHWIHPSA-N
• XLogP: 8.59
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 164601186) is 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is N#Cc1ccc(-c2ccc(/C=N/OCc3ccc(-c4nc5cc(-c6ccccc6)ccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)nc1.

What is the InChIKey of 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The InChIKey is XCXHYELFFSDRJA-HYNHWIHPSA-N. The full InChI is InChI=1S/C40H28N6O3/c41-23-29-10-19-36(42-24-29)31-11-6-27(7-12-31)25-43-49-26-28-8-13-32(14-9-28)38-39(44-35-17-15-33(16-18-35)40(47)48)46-21-20-34(22-37(46)45-38)30-4-2-1-3-5-30/h1-22,24-25,44H,26H2,(H,47,48)/b43-25+.

What are the key properties of 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 640.70 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[(E)-[4-(5-cyano-2-pyridinyl)phenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 164601186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).