(E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one

C₂₃H₂₃FO₃ — CID 158073354

About (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one

(E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one (PubChem CID 158073354) has the molecular formula C₂₃H₂₃FO₃ and a molecular weight of 366.43 g/mol. Its IUPAC name is (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one
• PubChem CID: 158073354
• Molecular Formula: C₂₃H₂₃FO₃
• Molecular Weight: 366.43 g/mol
• Exact Mass: 366.16
• IUPAC Name: (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one
• SMILES: O=C(CO)CCc1ccc(/C(=C\c2ccc(F)cc2)C(=O)CC2CC2)cc1
• InChI: InChI=1S/C23H23FO3/c24-20-10-5-17(6-11-20)13-22(23(27)14-18-1-2-18)19-8-3-16(4-9-19)7-12-21(26)15-25/h3-6,8-11,13,18,25H,1-2,7,12,14-15H2/b22-13+
• InChIKey: CESVFSYXXLLSGC-LPYMAVHISA-N
• XLogP: 4.23
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.43
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one?

The IUPAC name of (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one (CID 158073354) is (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one?

The canonical SMILES for (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one is O=C(CO)CCc1ccc(/C(=C\c2ccc(F)cc2)C(=O)CC2CC2)cc1.

What is the InChIKey of (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one?

The InChIKey is CESVFSYXXLLSGC-LPYMAVHISA-N. The full InChI is InChI=1S/C23H23FO3/c24-20-10-5-17(6-11-20)13-22(23(27)14-18-1-2-18)19-8-3-16(4-9-19)7-12-21(26)15-25/h3-6,8-11,13,18,25H,1-2,7,12,14-15H2/b22-13+.

What are the key properties of (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one?

(E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one has a molecular weight of 366.43 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 158073354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158073354 — identifiers, structure, computed properties (public domain)

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