[(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate

C35H31N3O6 — CID 122485269

About [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate

[(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate (PubChem CID 122485269) has the molecular formula C35H31N3O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate.

Molecular Properties

• Compound Name: [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate
• PubChem CID: 122485269
• Molecular Formula: C35H31N3O6
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.22
• IUPAC Name: [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate
• SMILES: CCC1(CC)c2cc(/C(C)=N/OC(=O)c3ccccc3)ccc2-c2c([N+](=O)[O-])cc(/C(C)=N/OC(=O)c3ccccc3)cc21
• InChI: InChI=1S/C35H31N3O6/c1-5-35(6-2)29-19-26(22(3)36-43-33(39)24-13-9-7-10-14-24)17-18-28(29)32-30(35)20-27(21-31(32)38(41)42)23(4)37-44-34(40)25-15-11-8-12-16-25/h7-21H,5-6H2,1-4H3/b36-22+,37-23+
• InChIKey: WLPDGANOMSUYKP-BVDGQYGUSA-N
• XLogP: 7.84
• TPSA: 120.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	7.84
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-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate?

The IUPAC name of [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate (CID 122485269) is [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate.

What is the SMILES notation for [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate?

The canonical SMILES for [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate is CCC1(CC)c2cc(/C(C)=N/OC(=O)c3ccccc3)ccc2-c2c([N+](=O)[O-])cc(/C(C)=N/OC(=O)c3ccccc3)cc21.

What is the InChIKey of [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate?

The InChIKey is WLPDGANOMSUYKP-BVDGQYGUSA-N. The full InChI is InChI=1S/C35H31N3O6/c1-5-35(6-2)29-19-26(22(3)36-43-33(39)24-13-9-7-10-14-24)17-18-28(29)32-30(35)20-27(21-31(32)38(41)42)23(4)37-44-34(40)25-15-11-8-12-16-25/h7-21H,5-6H2,1-4H3/b36-22+,37-23+.

What are the key properties of [(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate?

[(E)-1-[7-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate has a molecular weight of 589.65 g/mol, XLogP of 7.84, 9 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-benzoyloxy-C-methylcarbonimidoyl]-9,9-diethyl-5-nitrofluoren-2-yl]ethylideneamino] benzoate is sourced from PubChem (CID 122485269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).