7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide

C26H25F6N3O4 — CID 162618839

About 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide

7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide (PubChem CID 162618839) has the molecular formula C26H25F6N3O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide.

Molecular Properties

• Compound Name: 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide
• PubChem CID: 162618839
• Molecular Formula: C26H25F6N3O4
• Molecular Weight: 557.49 g/mol
• Exact Mass: 557.17
• IUPAC Name: 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide
• SMILES: O=C(CCCCC/C(=N\c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NO)NO
• InChI: InChI=1S/C26H25F6N3O4/c27-25(28,29)18-11-15(12-19(14-18)26(30,31)32)10-17-7-6-16-13-20(8-9-21(16)24(17)37)33-22(34-38)4-2-1-3-5-23(36)35-39/h8-14,38-39H,1-7H2,(H,33,34)(H,35,36)/b17-10+
• InChIKey: QDWYMIJKHLSKER-LICLKQGHSA-N
• XLogP: 6.40
• TPSA: 111.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide?

The IUPAC name of 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide (CID 162618839) is 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide.

What is the SMILES notation for 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide?

The canonical SMILES for 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide is O=C(CCCCC/C(=N\c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NO)NO.

What is the InChIKey of 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide?

The InChIKey is QDWYMIJKHLSKER-LICLKQGHSA-N. The full InChI is InChI=1S/C26H25F6N3O4/c27-25(28,29)18-11-15(12-19(14-18)26(30,31)32)10-17-7-6-16-13-20(8-9-21(16)24(17)37)33-22(34-38)4-2-1-3-5-23(36)35-39/h8-14,38-39H,1-7H2,(H,33,34)(H,35,36)/b17-10+.

What are the key properties of 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide?

7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide has a molecular weight of 557.49 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]imino]-N-hydroxy-7-(hydroxyamino)heptanamide is sourced from PubChem (CID 162618839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).