4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride

C30H36ClNO3 — CID 162671569

IUPAC4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCN1CCC[C@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIInChI=1S/C30H35NO3.ClH/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;1H/b30-29-;/t26-;/m0./s1
InChIKeyZNBIDBZCIOXZIT-QUUZBISYSA-N
MW494.08 g/mol
LogP6.41
Rot. Bonds10

About 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride

4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride (PubChem CID 162671569) has the molecular formula C30H36ClNO3 and a molecular weight of 494.08 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
PubChem CID162671569
Molecular FormulaC30H36ClNO3
Molecular Weight494.08 g/mol
Exact Mass493.24
IUPAC Name4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCN1CCC[C@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIInChI=1S/C30H35NO3.ClH/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;1H/b30-29-;/t26-;/m0./s1
InChIKeyZNBIDBZCIOXZIT-QUUZBISYSA-N
XLogP6.41
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 56.41
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-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride (CID 162671569) is 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride is CN1CCC[C@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The InChIKey is ZNBIDBZCIOXZIT-QUUZBISYSA-N. The full InChI is InChI=1S/C30H35NO3.ClH/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;1H/b30-29-;/t26-;/m0./s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 6.41, 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-1-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162671569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).