(E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one

C24H24FNO3 — CID 58244957

IUPAC(E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCCC(c3ccc(F)cc3)C2)c1)CO
InChIInChI=1S/C24H24FNO3/c25-22-10-8-20(9-11-22)21-5-2-14-26(16-21)24(29)13-7-19-4-1-3-18(15-19)6-12-23(28)17-27/h1,3-4,6-13,15,21,27H,2,5,14,16-17H2/b12-6+,13-7+
InChIKeyVJVAPDQQMSZTHD-PWHKKFIBSA-N
MW393.46 g/mol
LogP3.82
Rot. Bonds6

About (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 58244957) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID58244957
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Name(E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCCC(c3ccc(F)cc3)C2)c1)CO
InChIInChI=1S/C24H24FNO3/c25-22-10-8-20(9-11-22)21-5-2-14-26(16-21)24(29)13-7-19-4-1-3-18(15-19)6-12-23(28)17-27/h1,3-4,6-13,15,21,27H,2,5,14,16-17H2/b12-6+,13-7+
InChIKeyVJVAPDQQMSZTHD-PWHKKFIBSA-N
XLogP3.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one (CID 58244957) is (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCCC(c3ccc(F)cc3)C2)c1)CO.
What is the InChIKey of (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is VJVAPDQQMSZTHD-PWHKKFIBSA-N. The full InChI is InChI=1S/C24H24FNO3/c25-22-10-8-20(9-11-22)21-5-2-14-26(16-21)24(29)13-7-19-4-1-3-18(15-19)6-12-23(28)17-27/h1,3-4,6-13,15,21,27H,2,5,14,16-17H2/b12-6+,13-7+.
What are the key properties of (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 393.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 58244957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).