(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride

C28H33BrCl2N2O — CID 155528850

IUPAC(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C28H31BrN2O.2ClH/c1-30-17-19-31(20-18-30)26-15-11-24(12-16-26)28(23-9-13-25(29)14-10-23)27(8-5-21-32)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3;2*1H/b28-27-;;
InChIKeyBCRFVRPKKNTFOK-XRKMDJMPSA-N
MW564.40 g/mol
LogP6.78
Rot. Bonds7

About (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride

(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride (PubChem CID 155528850) has the molecular formula C28H33BrCl2N2O and a molecular weight of 564.40 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
PubChem CID155528850
Molecular FormulaC28H33BrCl2N2O
Molecular Weight564.40 g/mol
Exact Mass562.12
IUPAC Name(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C28H31BrN2O.2ClH/c1-30-17-19-31(20-18-30)26-15-11-24(12-16-26)28(23-9-13-25(29)14-10-23)27(8-5-21-32)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3;2*1H/b28-27-;;
InChIKeyBCRFVRPKKNTFOK-XRKMDJMPSA-N
XLogP6.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.40
LogP ≤ 56.78
H-Bond Donors ≤ 51
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)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
The IUPAC name of (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride (CID 155528850) is (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride is CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
The InChIKey is BCRFVRPKKNTFOK-XRKMDJMPSA-N. The full InChI is InChI=1S/C28H31BrN2O.2ClH/c1-30-17-19-31(20-18-30)26-15-11-24(12-16-26)28(23-9-13-25(29)14-10-23)27(8-5-21-32)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3;2*1H/b28-27-;;.
What are the key properties of (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride has a molecular weight of 564.40 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155528850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).