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

C31H36N2O2 — CID 138493030

IUPAC4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c34-23-5-10-30(24-6-2-1-3-7-24)31(26-13-17-29(35)18-14-26)25-11-15-28(16-12-25)33-21-19-32(20-22-33)27-8-4-9-27/h1-3,6-7,11-18,27,34-35H,4-5,8-10,19-23H2/b31-30+
InChIKeyYLKRJAAONQIOQR-NVQSTNCTSA-N
MW468.64 g/mol
LogP5.80
Rot. Bonds8

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

4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493030) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493030
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c34-23-5-10-30(24-6-2-1-3-7-24)31(26-13-17-29(35)18-14-26)25-11-15-28(16-12-25)33-21-19-32(20-22-33)27-8-4-9-27/h1-3,6-7,11-18,27,34-35H,4-5,8-10,19-23H2/b31-30+
InChIKeyYLKRJAAONQIOQR-NVQSTNCTSA-N
XLogP5.80
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.80
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-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493030) is 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is YLKRJAAONQIOQR-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H36N2O2/c34-23-5-10-30(24-6-2-1-3-7-24)31(26-13-17-29(35)18-14-26)25-11-15-28(16-12-25)33-21-19-32(20-22-33)27-8-4-9-27/h1-3,6-7,11-18,27,34-35H,4-5,8-10,19-23H2/b31-30+.
What are the key properties of 4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 468.64 g/mol, XLogP of 5.80, 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-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).