N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

C26H25FN4O6 — CID 4571378

About N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (PubChem CID 4571378) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
• PubChem CID: 4571378
• Molecular Formula: C26H25FN4O6
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H25FN4O6/c1-2-36-24-15-19(9-12-23(24)37-17-18-7-10-20(11-8-18)31(34)35)16-29-30-25(32)13-14-28-26(33)21-5-3-4-6-22(21)27/h3-12,15-16H,2,13-14,17H2,1H3,(H,28,33)(H,30,32)
• InChIKey: ADQZGYMXTAUBSN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

The IUPAC name of N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (CID 4571378) is N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

The canonical SMILES for N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

The InChIKey is ADQZGYMXTAUBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6/c1-2-36-24-15-19(9-12-23(24)37-17-18-7-10-20(11-8-18)31(34)35)16-29-30-25(32)13-14-28-26(33)21-5-3-4-6-22(21)27/h3-12,15-16H,2,13-14,17H2,1H3,(H,28,33)(H,30,32).

What are the key properties of N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide has a molecular weight of 508.51 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is sourced from PubChem (CID 4571378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).