(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C31H25N3O4 — CID 16535429

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 16535429) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 16535429
• Molecular Formula: C31H25N3O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.18
• IUPAC Name: (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCc2nnc(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C31H25N3O4/c1-36-23-16-14-20(15-17-23)18-22-10-7-12-25-28(24-11-5-6-13-26(24)32-29(22)25)31(35)37-19-27-33-34-30(38-27)21-8-3-2-4-9-21/h2-6,8-9,11,13-18H,7,10,12,19H2,1H3/b22-18+
• InChIKey: NEWRGFULTLZJIK-RELWKKBWSA-N
• XLogP: 6.53
• TPSA: 87.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 16535429) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCc2nnc(-c3ccccc3)o2)cc1.

What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is NEWRGFULTLZJIK-RELWKKBWSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-36-23-16-14-20(15-17-23)18-22-10-7-12-25-28(24-11-5-6-13-26(24)32-29(22)25)31(35)37-19-27-33-34-30(38-27)21-8-3-2-4-9-21/h2-6,8-9,11,13-18H,7,10,12,19H2,1H3/b22-18+.

What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 16535429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).