4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride

C29H36Cl2N2O3 — CID 162670081

IUPAC4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1
InChIInChI=1S/C29H34N2O3.2ClH/c32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31;;/h1-3,5-6,8-15,30,32-33H,4,7,16-22H2;2*1H/b29-28-;;
InChIKeyABQWECDWYRSKQR-XLLSWMRESA-N
MW531.52 g/mol
LogP5.25
Rot. Bonds10

About 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride

4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride (PubChem CID 162670081) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride
PubChem CID162670081
Molecular FormulaC29H36Cl2N2O3
Molecular Weight531.52 g/mol
Exact Mass530.21
IUPAC Name4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1
InChIInChI=1S/C29H34N2O3.2ClH/c32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31;;/h1-3,5-6,8-15,30,32-33H,4,7,16-22H2;2*1H/b29-28-;;
InChIKeyABQWECDWYRSKQR-XLLSWMRESA-N
XLogP5.25
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride (CID 162670081) is 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride is Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride?
The InChIKey is ABQWECDWYRSKQR-XLLSWMRESA-N. The full InChI is InChI=1S/C29H34N2O3.2ClH/c32-21-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(33)13-9-24)25-10-14-27(15-11-25)34-22-20-31-18-16-30-17-19-31;;/h1-3,5-6,8-15,30,32-33H,4,7,16-22H2;2*1H/b29-28-;;.
What are the key properties of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride?
4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride has a molecular weight of 531.52 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]pent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 162670081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).