(E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride

C27H31BrCl2N2O — CID 155562382

IUPAC(E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29BrN2O.2ClH/c28-24-12-8-22(9-13-24)27(26(7-4-20-31)21-5-2-1-3-6-21)23-10-14-25(15-11-23)30-18-16-29-17-19-30;;/h1-3,5-6,8-15,29,31H,4,7,16-20H2;2*1H/b27-26-;;
InChIKeyKSOHJXHZMVIUAY-ZNKLZGLFSA-N
MW550.37 g/mol
LogP6.43
Rot. Bonds7

About (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride

(E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride (PubChem CID 155562382) has the molecular formula C27H31BrCl2N2O and a molecular weight of 550.37 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride
PubChem CID155562382
Molecular FormulaC27H31BrCl2N2O
Molecular Weight550.37 g/mol
Exact Mass548.10
IUPAC Name(E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1
InChIInChI=1S/C27H29BrN2O.2ClH/c28-24-12-8-22(9-13-24)27(26(7-4-20-31)21-5-2-1-3-6-21)23-10-14-25(15-11-23)30-18-16-29-17-19-30;;/h1-3,5-6,8-15,29,31H,4,7,16-20H2;2*1H/b27-26-;;
InChIKeyKSOHJXHZMVIUAY-ZNKLZGLFSA-N
XLogP6.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.37
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride?
The IUPAC name of (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride (CID 155562382) is (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride is Cl.Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride?
The InChIKey is KSOHJXHZMVIUAY-ZNKLZGLFSA-N. The full InChI is InChI=1S/C27H29BrN2O.2ClH/c28-24-12-8-22(9-13-24)27(26(7-4-20-31)21-5-2-1-3-6-21)23-10-14-25(15-11-23)30-18-16-29-17-19-30;;/h1-3,5-6,8-15,29,31H,4,7,16-20H2;2*1H/b27-26-;;.
What are the key properties of (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride?
(E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride has a molecular weight of 550.37 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155562382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).