4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C27H18ClN3O5 — CID 5042594

About 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 5042594) has the molecular formula C27H18ClN3O5 and a molecular weight of 499.91 g/mol. Its IUPAC name is 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 5042594
• Molecular Formula: C27H18ClN3O5
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.09
• IUPAC Name: 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H18ClN3O5/c28-20-13-19(14-23-26(32)29-30(27(23)33)21-10-2-1-3-11-21)25(24(15-20)31(34)35)36-16-18-9-6-8-17-7-4-5-12-22(17)18/h1-15H,16H2,(H,29,32)
• InChIKey: WPAJHMLVBLASCT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 5042594) is 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

What is the SMILES notation for 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The canonical SMILES for 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc2ccccc12.

What is the InChIKey of 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The InChIKey is WPAJHMLVBLASCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O5/c28-20-13-19(14-23-26(32)29-30(27(23)33)21-10-2-1-3-11-21)25(24(15-20)31(34)35)36-16-18-9-6-8-17-7-4-5-12-22(17)18/h1-15H,16H2,(H,29,32).

What are the key properties of 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 499.91 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5042594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).