[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate

C25H27N3O6 — CID 122485430

About [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate

[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate (PubChem CID 122485430) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate
• PubChem CID: 122485430
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate
• SMILES: CC/C(=N\OC(C)=O)c1ccc2c(c1)C(C)(C)c1cc(/C(CC)=N/OC(C)=O)cc([N+](=O)[O-])c1-2
• InChI: InChI=1S/C25H27N3O6/c1-7-21(26-33-14(3)29)16-9-10-18-19(11-16)25(5,6)20-12-17(13-23(24(18)20)28(31)32)22(8-2)27-34-15(4)30/h9-13H,7-8H2,1-6H3/b26-21+,27-22+
• InChIKey: LWONLANTWXIUAL-ZVKGZHONSA-N
• XLogP: 5.26
• TPSA: 120.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate?

The IUPAC name of [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate (CID 122485430) is [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate.

What is the SMILES notation for [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate?

The canonical SMILES for [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate is CC/C(=N\OC(C)=O)c1ccc2c(c1)C(C)(C)c1cc(/C(CC)=N/OC(C)=O)cc([N+](=O)[O-])c1-2.

What is the InChIKey of [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate?

The InChIKey is LWONLANTWXIUAL-ZVKGZHONSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-7-21(26-33-14(3)29)16-9-10-18-19(11-16)25(5,6)20-12-17(13-23(24(18)20)28(31)32)22(8-2)27-34-15(4)30/h9-13H,7-8H2,1-6H3/b26-21+,27-22+.

What are the key properties of [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate?

[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate has a molecular weight of 465.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate is sourced from PubChem (CID 122485430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).