(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one

C27H27FN2O — CID 12022043

IUPAC(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H27FN2O/c28-25-13-11-22(12-14-25)21-24(27(31)23-7-3-1-4-8-23)15-16-29-17-19-30(20-18-29)26-9-5-2-6-10-26/h1-14,21H,15-20H2/b24-21+
InChIKeyICYTZFIAKPJRIB-DARPEHSRSA-N
MW414.52 g/mol
LogP5.30
Rot. Bonds7

About (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one

(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 12022043) has the molecular formula C27H27FN2O and a molecular weight of 414.52 g/mol. Its IUPAC name is (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID12022043
Molecular FormulaC27H27FN2O
Molecular Weight414.52 g/mol
Exact Mass414.21
IUPAC Name(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C27H27FN2O/c28-25-13-11-22(12-14-25)21-24(27(31)23-7-3-1-4-8-23)15-16-29-17-19-30(20-18-29)26-9-5-2-6-10-26/h1-14,21H,15-20H2/b24-21+
InChIKeyICYTZFIAKPJRIB-DARPEHSRSA-N
XLogP5.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
(E)-3-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30885116
1-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazine
CID 5333510
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 6294212
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one (CID 12022043) is (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one is O=C(/C(=C/c1ccc(F)cc1)CCN1CCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is ICYTZFIAKPJRIB-DARPEHSRSA-N. The full InChI is InChI=1S/C27H27FN2O/c28-25-13-11-22(12-14-25)21-24(27(31)23-7-3-1-4-8-23)15-16-29-17-19-30(20-18-29)26-9-5-2-6-10-26/h1-14,21H,15-20H2/b24-21+.
What are the key properties of (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one?
(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 414.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 12022043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).