3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one

C26H26FNO — CID 90738088

About 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one

3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one (PubChem CID 90738088) has the molecular formula C26H26FNO and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one
• PubChem CID: 90738088
• Molecular Formula: C26H26FNO
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.20
• IUPAC Name: 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one
• SMILES: CCc1cccc(C2=C(C(C)=C/C=N/C(CC)c3ccccc3F)C(=O)C=C2)c1
• InChI: InChI=1S/C26H26FNO/c1-4-19-9-8-10-20(17-19)21-13-14-25(29)26(21)18(3)15-16-28-24(5-2)22-11-6-7-12-23(22)27/h6-17,24H,4-5H2,1-3H3/b18-15?,28-16+
• InChIKey: SCDXJFJWVYHTEW-WTFMGTOUSA-N
• XLogP: 6.45
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one?

The IUPAC name of 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one (CID 90738088) is 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one.

What is the SMILES notation for 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one?

The canonical SMILES for 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one is CCc1cccc(C2=C(C(C)=C/C=N/C(CC)c3ccccc3F)C(=O)C=C2)c1.

What is the InChIKey of 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one?

The InChIKey is SCDXJFJWVYHTEW-WTFMGTOUSA-N. The full InChI is InChI=1S/C26H26FNO/c1-4-19-9-8-10-20(17-19)21-13-14-25(29)26(21)18(3)15-16-28-24(5-2)22-11-6-7-12-23(22)27/h6-17,24H,4-5H2,1-3H3/b18-15?,28-16+.

What are the key properties of 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one?

3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one has a molecular weight of 387.50 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 90738088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).