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

C29H34N2O2 — CID 138493001

IUPAC4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESCCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C29H34N2O2/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/b29-28+
InChIKeyLOYWLAIOPICKCI-ZQHSETAFSA-N
MW442.60 g/mol
LogP5.27
Rot. Bonds8

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

4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493001) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493001
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESCCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C29H34N2O2/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/b29-28+
InChIKeyLOYWLAIOPICKCI-ZQHSETAFSA-N
XLogP5.27
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.27
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?
The IUPAC name of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493001) is 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is LOYWLAIOPICKCI-ZQHSETAFSA-N. The full InChI is InChI=1S/C29H34N2O2/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/b29-28+.
What are the key properties of 4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(E)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 442.60 g/mol, XLogP of 5.27, 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 is sourced from PubChem (CID 138493001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).