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

C29H36Cl2N2O2 — CID 155559268

IUPAC4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C29H34N2O2.2ClH/c1-2-30-18-20-31(21-19-30)26-14-10-24(11-15-26)29(25-12-16-27(33)17-13-25)28(9-6-22-32)23-7-4-3-5-8-23;;/h3-5,7-8,10-17,32-33H,2,6,9,18-22H2,1H3;2*1H/b29-28+;;
InChIKeyHUPNPVFHASDBGU-NTDCDQSISA-N
MW515.53 g/mol
LogP6.11
Rot. Bonds8

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

4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride (PubChem CID 155559268) has the molecular formula C29H36Cl2N2O2 and a molecular weight of 515.53 g/mol. Its IUPAC name is 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
PubChem CID155559268
Molecular FormulaC29H36Cl2N2O2
Molecular Weight515.53 g/mol
Exact Mass514.22
IUPAC Name4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C29H34N2O2.2ClH/c1-2-30-18-20-31(21-19-30)26-14-10-24(11-15-26)29(25-12-16-27(33)17-13-25)28(9-6-22-32)23-7-4-3-5-8-23;;/h3-5,7-8,10-17,32-33H,2,6,9,18-22H2,1H3;2*1H/b29-28+;;
InChIKeyHUPNPVFHASDBGU-NTDCDQSISA-N
XLogP6.11
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride (CID 155559268) is 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride is CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The InChIKey is HUPNPVFHASDBGU-NTDCDQSISA-N. The full InChI is InChI=1S/C29H34N2O2.2ClH/c1-2-30-18-20-31(21-19-30)26-14-10-24(11-15-26)29(25-12-16-27(33)17-13-25)28(9-6-22-32)23-7-4-3-5-8-23;;/h3-5,7-8,10-17,32-33H,2,6,9,18-22H2,1H3;2*1H/b29-28+;;.
What are the key properties of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride has a molecular weight of 515.53 g/mol, XLogP of 6.11, 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-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 155559268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).