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

C23H23FO3 — CID 158073354

IUPAC(E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one
SMILESO=C(CO)CCc1ccc(/C(=C\c2ccc(F)cc2)C(=O)CC2CC2)cc1
InChIInChI=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+
InChIKeyCESVFSYXXLLSGC-LPYMAVHISA-N
MW366.43 g/mol
LogP4.23
Rot. Bonds9

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 CID158073354
Molecular FormulaC23H23FO3
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name(E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one
SMILESO=C(CO)CCc1ccc(/C(=C\c2ccc(F)cc2)C(=O)CC2CC2)cc1
InChIInChI=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+
InChIKeyCESVFSYXXLLSGC-LPYMAVHISA-N
XLogP4.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).