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

C29H34ClNO3 — CID 162670575

IUPAC4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIInChI=1S/C29H33NO3.ClH/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1H/b29-28-;/t25-;/m0./s1
InChIKeyOCAIWVBOBFRZBY-CJGRHYNCSA-N
MW480.05 g/mol
LogP6.02
Rot. Bonds9

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

4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride (PubChem CID 162670575) has the molecular formula C29H34ClNO3 and a molecular weight of 480.05 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
PubChem CID162670575
Molecular FormulaC29H34ClNO3
Molecular Weight480.05 g/mol
Exact Mass479.22
IUPAC Name4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIInChI=1S/C29H33NO3.ClH/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1H/b29-28-;/t25-;/m0./s1
InChIKeyOCAIWVBOBFRZBY-CJGRHYNCSA-N
XLogP6.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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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Related Compounds

4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493021
4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493073
4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol
CID 138492991
4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162651623
4-[(E)-5-hydroxy-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493121
tert-butyl 2-[[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 121266750
(E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 160883148
4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
CID 155567147
4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493175
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
(E)-5-(4-bromophenyl)-5-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-4-phenylpent-4-en-1-ol;(E)-5-(4-bromophenyl)-4-phenyl-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pent-4-en-1-ol;tert-butyl 4-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 158089218
4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493030

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride (CID 162670575) is 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride is CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The InChIKey is OCAIWVBOBFRZBY-CJGRHYNCSA-N. The full InChI is InChI=1S/C29H33NO3.ClH/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1H/b29-28-;/t25-;/m0./s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of 6.02, 9 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162670575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).