4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride

C28H34Cl2N2O2 — CID 155513315

IUPAC4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C28H32N2O2.2ClH/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(32)16-12-24)27(8-5-21-31)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,31-32H,5,8,17-21H2,1H3;2*1H/b28-27+;;
InChIKeyZTABGVCSNBOTNS-JZYARHMISA-N
MW501.50 g/mol
LogP5.72
Rot. Bonds7

About 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride

4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride (PubChem CID 155513315) has the molecular formula C28H34Cl2N2O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
PubChem CID155513315
Molecular FormulaC28H34Cl2N2O2
Molecular Weight501.50 g/mol
Exact Mass500.20
IUPAC Name4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C28H32N2O2.2ClH/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(32)16-12-24)27(8-5-21-31)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,31-32H,5,8,17-21H2,1H3;2*1H/b28-27+;;
InChIKeyZTABGVCSNBOTNS-JZYARHMISA-N
XLogP5.72
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[Bis[4-(dimethylamino)phenyl]methyl]phenol
CID 221110
(R)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 44588498
US10934303, Example 20
CID 137348774
US10934303, Example 30
CID 137628682
7-((2-(4-Phenyl-piperazin-1-yl)-ethyl)-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 10178704
(+)-7-[(4-(4-Phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22261332
1-[4-(3,4-Dimethylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11350495
1-[4-(4-Ethyl-3-methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11350836
1-[4-(4-Methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11406904
1-[4-(3-Ethyl-4-methylpiperazin-1-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11750707
2-(4-Benzhydrylpiperazin-1-yl)phenol
CID 2406292
3-[(7R,8R,9aR)-2-[[4-(dimethylamino)phenyl]methyl]-7,8-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094376

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride (CID 155513315) is 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride is CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The InChIKey is ZTABGVCSNBOTNS-JZYARHMISA-N. The full InChI is InChI=1S/C28H32N2O2.2ClH/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(32)16-12-24)27(8-5-21-31)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,31-32H,5,8,17-21H2,1H3;2*1H/b28-27+;;.
What are the key properties of 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride has a molecular weight of 501.50 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 155513315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).