(1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one

C23H24FNO — CID 163760450

About (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one

(1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one (PubChem CID 163760450) has the molecular formula C23H24FNO and a molecular weight of 349.45 g/mol. Its IUPAC name is (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one.

Molecular Properties

• Compound Name: (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one
• PubChem CID: 163760450
• Molecular Formula: C23H24FNO
• Molecular Weight: 349.45 g/mol
• Exact Mass: 349.18
• IUPAC Name: (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one
• SMILES: [H]/N=C(C(/CC)=C1/C(=O)CC(CC)c2ccc(F)cc21)\c1ccccc1C
• InChI: InChI=1S/C23H24FNO/c1-4-15-12-21(26)22(20-13-16(24)10-11-19(15)20)17(5-2)23(25)18-9-7-6-8-14(18)3/h6-11,13,15,25H,4-5,12H2,1-3H3/b22-17+,25-23-
• InChIKey: LXSVYTWCFMYZSO-ZMIOFFMASA-N
• XLogP: 5.83
• TPSA: 40.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.45
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one?

The IUPAC name of (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one (CID 163760450) is (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one.

What is the SMILES notation for (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one?

The canonical SMILES for (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one is [H]/N=C(C(/CC)=C1/C(=O)CC(CC)c2ccc(F)cc21)\c1ccccc1C.

What is the InChIKey of (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one?

The InChIKey is LXSVYTWCFMYZSO-ZMIOFFMASA-N. The full InChI is InChI=1S/C23H24FNO/c1-4-15-12-21(26)22(20-13-16(24)10-11-19(15)20)17(5-2)23(25)18-9-7-6-8-14(18)3/h6-11,13,15,25H,4-5,12H2,1-3H3/b22-17+,25-23-.

What are the key properties of (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one?

(1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one has a molecular weight of 349.45 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 163760450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).