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;hydrochloride

C31H36ClNO4 — CID 162661212

IUPAC4-[(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;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C31H35NO4.ClH/c33-17-4-7-28(22-5-2-1-3-6-22)31(23-8-12-26(35)13-9-23)24-10-14-27(15-11-24)36-18-16-32-20-25-19-29(25)30(32)21-34;/h1-3,5-6,8-15,25,29-30,33-35H,4,7,16-21H2;1H/b31-28-;/t25-,29-,30-;/m1./s1
InChIKeyGILTVVKMAWERBC-VSGJOPEGSA-N
MW522.09 g/mol
LogP5.24
Rot. Bonds11

About 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;hydrochloride

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;hydrochloride (PubChem CID 162661212) has the molecular formula C31H36ClNO4 and a molecular weight of 522.09 g/mol. Its IUPAC name is 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;hydrochloride.

Molecular Properties

Compound Name4-[(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;hydrochloride
PubChem CID162661212
Molecular FormulaC31H36ClNO4
Molecular Weight522.09 g/mol
Exact Mass521.23
IUPAC Name4-[(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;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C31H35NO4.ClH/c33-17-4-7-28(22-5-2-1-3-6-22)31(23-8-12-26(35)13-9-23)24-10-14-27(15-11-24)36-18-16-32-20-25-19-29(25)30(32)21-34;/h1-3,5-6,8-15,25,29-30,33-35H,4,7,16-21H2;1H/b31-28-;/t25-,29-,30-;/m1./s1
InChIKeyGILTVVKMAWERBC-VSGJOPEGSA-N
XLogP5.24
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyphenyl)-4-methyl-2-(4-((S)-2-((R)-3-methylpyrrolidin-1-yl)propoxy)phenyl)-2H-chromen-6-ol
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3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54765691
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-[(3S)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54766022
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3S)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54766023
US10227334, Example (S)-3-(3-Hydroxyphenyl)-4-methyl-2-(4-((S)-2-((R)-3-methylpyrrolidin-1-yl)propoxy)phenyl)-2H-chromen-6-ol
CID 54766177
3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
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(5R,6S)-6-phenyl-5-(4-((S)-2-(pyrrolidin-1-yl)propoxy)phenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
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4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 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;hydrochloride?
The IUPAC name of 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;hydrochloride (CID 162661212) is 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;hydrochloride.
What is the SMILES notation for 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;hydrochloride?
The canonical SMILES for 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;hydrochloride is Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1.
What is the InChIKey of 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;hydrochloride?
The InChIKey is GILTVVKMAWERBC-VSGJOPEGSA-N. The full InChI is InChI=1S/C31H35NO4.ClH/c33-17-4-7-28(22-5-2-1-3-6-22)31(23-8-12-26(35)13-9-23)24-10-14-27(15-11-24)36-18-16-32-20-25-19-29(25)30(32)21-34;/h1-3,5-6,8-15,25,29-30,33-35H,4,7,16-21H2;1H/b31-28-;/t25-,29-,30-;/m1./s1.
What are the key properties of 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;hydrochloride?
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;hydrochloride has a molecular weight of 522.09 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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;hydrochloride is sourced from PubChem (CID 162661212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).