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

C33H40N2O2 — CID 138493079

IUPAC4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C33H40N2O2/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/b33-32+
InChIKeyIGZBAESITHHXGI-ULIFNZDWSA-N
MW496.70 g/mol
LogP6.58
Rot. Bonds8

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

4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493079) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493079
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C33H40N2O2/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/b33-32+
InChIKeyIGZBAESITHHXGI-ULIFNZDWSA-N
XLogP6.58
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.58
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-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493079) is 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is 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?
The InChIKey is IGZBAESITHHXGI-ULIFNZDWSA-N. The full InChI is InChI=1S/C33H40N2O2/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/b33-32+.
What are the key properties of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 496.70 g/mol, XLogP of 6.58, 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 is sourced from PubChem (CID 138493079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).