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

C30H33NO3 — CID 138493050

IUPAC4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3C2)cc1)c1ccccc1
InChIInChI=1S/C30H33NO3/c32-17-4-7-29(22-5-2-1-3-6-22)30(23-8-12-27(33)13-9-23)24-10-14-28(15-11-24)34-18-16-31-20-25-19-26(25)21-31/h1-3,5-6,8-15,25-26,32-33H,4,7,16-21H2/b30-29-
InChIKeyYAZOPMJURQIDRH-FLWNBWAVSA-N
MW455.60 g/mol
LogP5.45
Rot. Bonds10

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

4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493050) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493050
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3C2)cc1)c1ccccc1
InChIInChI=1S/C30H33NO3/c32-17-4-7-29(22-5-2-1-3-6-22)30(23-8-12-27(33)13-9-23)24-10-14-28(15-11-24)34-18-16-31-20-25-19-26(25)21-31/h1-3,5-6,8-15,25-26,32-33H,4,7,16-21H2/b30-29-
InChIKeyYAZOPMJURQIDRH-FLWNBWAVSA-N
XLogP5.45
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.45
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)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493050) is 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC3CC3C2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is YAZOPMJURQIDRH-FLWNBWAVSA-N. The full InChI is InChI=1S/C30H33NO3/c32-17-4-7-29(22-5-2-1-3-6-22)30(23-8-12-27(33)13-9-23)24-10-14-28(15-11-24)34-18-16-31-20-25-19-26(25)21-31/h1-3,5-6,8-15,25-26,32-33H,4,7,16-21H2/b30-29-.
What are the key properties of 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 455.60 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).