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

C33H42Cl2N2O3 — CID 155539762

IUPAC[4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OC(=O)C(C)(C)C)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C33H40N2O3.2ClH/c1-33(2,3)32(37)38-29-18-14-27(15-19-29)31(30(11-8-24-36)25-9-6-5-7-10-25)26-12-16-28(17-13-26)35-22-20-34(4)21-23-35;;/h5-7,9-10,12-19,36H,8,11,20-24H2,1-4H3;2*1H/b31-30+;;
InChIKeyUMGPSJZEAFGOHZ-DGVXSHAUSA-N
MW585.62 g/mol
LogP6.97
Rot. Bonds8

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

[4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride (PubChem CID 155539762) has the molecular formula C33H42Cl2N2O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride.

Molecular Properties

Compound Name[4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride
PubChem CID155539762
Molecular FormulaC33H42Cl2N2O3
Molecular Weight585.62 g/mol
Exact Mass584.26
IUPAC Name[4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride
SMILESCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OC(=O)C(C)(C)C)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C33H40N2O3.2ClH/c1-33(2,3)32(37)38-29-18-14-27(15-19-29)31(30(11-8-24-36)25-9-6-5-7-10-25)26-12-16-28(17-13-26)35-22-20-34(4)21-23-35;;/h5-7,9-10,12-19,36H,8,11,20-24H2,1-4H3;2*1H/b31-30+;;
InChIKeyUMGPSJZEAFGOHZ-DGVXSHAUSA-N
XLogP6.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride?
The IUPAC name of [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride (CID 155539762) is [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride.
What is the SMILES notation for [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride?
The canonical SMILES for [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride is CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OC(=O)C(C)(C)C)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]phenyl] 2,2-dimethylpropanoate;dihydrochloride?
The InChIKey is UMGPSJZEAFGOHZ-DGVXSHAUSA-N. The full InChI is InChI=1S/C33H40N2O3.2ClH/c1-33(2,3)32(37)38-29-18-14-27(15-19-29)31(30(11-8-24-36)25-9-6-5-7-10-25)26-12-16-28(17-13-26)35-22-20-34(4)21-23-35;;/h5-7,9-10,12-19,36H,8,11,20-24H2,1-4H3;2*1H/b31-30+;;.
What are the key properties of [4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride?
[4-[(E)-5-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylpropanoate;dihydrochloride has a molecular weight of 585.62 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]phenyl] 2,2-dimethylpropanoate;dihydrochloride is sourced from PubChem (CID 155539762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).