4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol

C31H35NO4 — CID 145430088

IUPAC4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3[C@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C31H35NO4/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/b31-28-/t25?,29?,30-/m1/s1
InChIKeyUTNLGSPOQMFYKD-MJZGXNFMSA-N
MW485.62 g/mol
LogP4.82
Rot. Bonds11

About 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol

4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol (PubChem CID 145430088) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
PubChem CID145430088
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3[C@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C31H35NO4/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/b31-28-/t25?,29?,30-/m1/s1
InChIKeyUTNLGSPOQMFYKD-MJZGXNFMSA-N
XLogP4.82
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.82
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-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol (CID 145430088) is 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3[C@H]2CO)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The InChIKey is UTNLGSPOQMFYKD-MJZGXNFMSA-N. The full InChI is InChI=1S/C31H35NO4/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/b31-28-/t25?,29?,30-/m1/s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
4-[(Z)-5-hydroxy-1-[4-[2-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol has a molecular weight of 485.62 g/mol, XLogP of 4.82, 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-[(2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 145430088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).