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

C29H34ClNO3 — CID 162655666

IUPAC4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H33NO3.ClH/c31-21-6-9-28(23-7-2-1-3-8-23)29(24-10-14-26(32)15-11-24)25-12-16-27(17-13-25)33-22-20-30-18-4-5-19-30;/h1-3,7-8,10-17,31-32H,4-6,9,18-22H2;1H/b29-28-;
InChIKeyZUTOLBYBBQFQMW-FJBFXRHMSA-N
MW480.05 g/mol
LogP6.02
Rot. Bonds10

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

4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride (PubChem CID 162655666) has the molecular formula C29H34ClNO3 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride
PubChem CID162655666
Molecular FormulaC29H34ClNO3
Molecular Weight480.05 g/mol
Exact Mass479.22
IUPAC Name4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C29H33NO3.ClH/c31-21-6-9-28(23-7-2-1-3-8-23)29(24-10-14-26(32)15-11-24)25-12-16-27(17-13-25)33-22-20-30-18-4-5-19-30;/h1-3,7-8,10-17,31-32H,4-6,9,18-22H2;1H/b29-28-;
InChIKeyZUTOLBYBBQFQMW-FJBFXRHMSA-N
XLogP6.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride (CID 162655666) is 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride is Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride?
The InChIKey is ZUTOLBYBBQFQMW-FJBFXRHMSA-N. The full InChI is InChI=1S/C29H33NO3.ClH/c31-21-6-9-28(23-7-2-1-3-8-23)29(24-10-14-26(32)15-11-24)25-12-16-27(17-13-25)33-22-20-30-18-4-5-19-30;/h1-3,7-8,10-17,31-32H,4-6,9,18-22H2;1H/b29-28-;.
What are the key properties of 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride?
4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162655666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).