(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C29H26F3N3O4 — CID 162322182

About (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 162322182) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 162322182
• Molecular Formula: C29H26F3N3O4
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.19
• IUPAC Name: (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(/C=C2\CCN(Cc3cccc4ccccc34)C2=O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25N3O2.C2HF3O2/c1-19-16-30(18-28-19)25-11-10-20(15-26(25)32-2)14-22-12-13-29(27(22)31)17-23-8-5-7-21-6-3-4-9-24(21)23;3-2(4,5)1(6)7/h3-11,14-16,18H,12-13,17H2,1-2H3;(H,6,7)/b22-14+
• InChIKey: ORQFWTDEBZKJLK-CWUUNJJBSA-N
• XLogP: 5.79
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 162322182) is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is COc1cc(/C=C2\CCN(Cc3cccc4ccccc34)C2=O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is ORQFWTDEBZKJLK-CWUUNJJBSA-N. The full InChI is InChI=1S/C27H25N3O2.C2HF3O2/c1-19-16-30(18-28-19)25-11-10-20(15-26(25)32-2)14-22-12-13-29(27(22)31)17-23-8-5-7-21-6-3-4-9-24(21)23;3-2(4,5)1(6)7/h3-11,14-16,18H,12-13,17H2,1-2H3;(H,6,7)/b22-14+;.

What are the key properties of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 537.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162322182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).