4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride

C30H38Cl2N2O2 — CID 155511937

IUPAC4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H36N2O2.2ClH/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3;2*1H/b30-29+;;
InChIKeySZONBVNUXPXKHL-NFOZGECASA-N
MW529.55 g/mol
LogP6.50
Rot. Bonds8

About 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride

4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride (PubChem CID 155511937) has the molecular formula C30H38Cl2N2O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride
PubChem CID155511937
Molecular FormulaC30H38Cl2N2O2
Molecular Weight529.55 g/mol
Exact Mass528.23
IUPAC Name4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H36N2O2.2ClH/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3;2*1H/b30-29+;;
InChIKeySZONBVNUXPXKHL-NFOZGECASA-N
XLogP6.50
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.50
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
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 5287617
1-(4-(Octahydropyrido(1,2-a)pyrazin-2-yl)phenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11430588
(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
2-(3-Hydroxyphenyl)-1-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11201600
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride (CID 155511937) is 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride is CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride?
The InChIKey is SZONBVNUXPXKHL-NFOZGECASA-N. The full InChI is InChI=1S/C30H36N2O2.2ClH/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3;2*1H/b30-29+;;.
What are the key properties of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride?
4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride has a molecular weight of 529.55 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 155511937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).