1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione

C27H22N5O6+ — CID 53295415

About 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione

1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione (PubChem CID 53295415) has the molecular formula C27H22N5O6+ and a molecular weight of 512.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
• PubChem CID: 53295415
• Molecular Formula: C27H22N5O6+
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
• SMILES: COc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
• InChI: InChI=1S/C27H21N5O6/c1-36-19-12-10-18(11-13-19)32-22(27(35)38-30-32)15-28-21-14-24(33)31(26(21)34)17-8-6-16(7-9-17)25-29-20-4-2-3-5-23(20)37-25/h2-13,21,28H,14-15H2,1H3/p+1
• InChIKey: WSDGHBFIJYHMQS-UHFFFAOYSA-O
• XLogP: 2.48
• TPSA: 134.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?

The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione (CID 53295415) is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione is COc1ccc(-[n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1.

What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?

The InChIKey is WSDGHBFIJYHMQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21N5O6/c1-36-19-12-10-18(11-13-19)32-22(27(35)38-30-32)15-28-21-14-24(33)31(26(21)34)17-8-6-16(7-9-17)25-29-20-4-2-3-5-23(20)37-25/h2-13,21,28H,14-15H2,1H3/p+1.

What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione?

1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione has a molecular weight of 512.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 53295415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).