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

C33H42Cl2N2O2 — CID 155567147

IUPAC4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C33H40N2O2.2ClH/c36-25-7-12-32(26-8-3-1-4-9-26)33(28-15-19-31(37)20-16-28)27-13-17-30(18-14-27)35-23-21-34(22-24-35)29-10-5-2-6-11-29;;/h1,3-4,8-9,13-20,29,36-37H,2,5-7,10-12,21-25H2;2*1H/b33-32+;;
InChIKeyXAPXVYSMBUGLID-BZAYTVMESA-N
MW569.62 g/mol
LogP7.42
Rot. Bonds8

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

4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride (PubChem CID 155567147) has the molecular formula C33H42Cl2N2O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
PubChem CID155567147
Molecular FormulaC33H42Cl2N2O2
Molecular Weight569.62 g/mol
Exact Mass568.26
IUPAC Name4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C33H40N2O2.2ClH/c36-25-7-12-32(26-8-3-1-4-9-26)33(28-15-19-31(37)20-16-28)27-13-17-30(18-14-27)35-23-21-34(22-24-35)29-10-5-2-6-11-29;;/h1,3-4,8-9,13-20,29,36-37H,2,5-7,10-12,21-25H2;2*1H/b33-32+;;
InChIKeyXAPXVYSMBUGLID-BZAYTVMESA-N
XLogP7.42
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 57.42
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-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493030
4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol
CID 155544192
4-[(Z)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
CID 145430215
4-[(E)-5-hydroxy-1-(4-morpholin-4-ylphenyl)-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162664318
(Z)-5-(4-aminophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;4-[(E)-1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;(E)-5-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol
CID 159115330
3-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
CID 163533301
4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493086
5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol
CID 176732330
1-cycloheptyl-4-phenylpiperazine
CID 2846720
4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-fluoro-2-phenylpent-1-enyl]phenol
CID 162672808
4-[(E)-5-hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethylamino)phenyl]pent-1-enyl]phenol;dihydrochloride
CID 162672342
4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162670575

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride (CID 155567147) is 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride is Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The InChIKey is XAPXVYSMBUGLID-BZAYTVMESA-N. The full InChI is InChI=1S/C33H40N2O2.2ClH/c36-25-7-12-32(26-8-3-1-4-9-26)33(28-15-19-31(37)20-16-28)27-13-17-30(18-14-27)35-23-21-34(22-24-35)29-10-5-2-6-11-29;;/h1,3-4,8-9,13-20,29,36-37H,2,5-7,10-12,21-25H2;2*1H/b33-32+;;.
What are the key properties of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride has a molecular weight of 569.62 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 155567147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).