4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

C33H39NO3 — CID 138493047

IUPAC4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCCC3)C2)cc1)c1ccccc1
InChIInChI=1S/C33H39NO3/c35-23-6-9-31(26-7-2-1-3-8-26)32(27-10-14-29(36)15-11-27)28-12-16-30(17-13-28)37-24-22-34-21-20-33(25-34)18-4-5-19-33/h1-3,7-8,10-17,35-36H,4-6,9,18-25H2/b32-31-
InChIKeyFACDVWBDBZWZTA-MVJHLKBCSA-N
MW497.68 g/mol
LogP6.77
Rot. Bonds10

About 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493047) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493047
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCCC3)C2)cc1)c1ccccc1
InChIInChI=1S/C33H39NO3/c35-23-6-9-31(26-7-2-1-3-8-26)32(27-10-14-29(36)15-11-27)28-12-16-30(17-13-28)37-24-22-34-21-20-33(25-34)18-4-5-19-33/h1-3,7-8,10-17,35-36H,4-6,9,18-25H2/b32-31-
InChIKeyFACDVWBDBZWZTA-MVJHLKBCSA-N
XLogP6.77
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 56.77
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-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493047) is 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCCC3)C2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is FACDVWBDBZWZTA-MVJHLKBCSA-N. The full InChI is InChI=1S/C33H39NO3/c35-23-6-9-31(26-7-2-1-3-8-26)32(27-10-14-29(36)15-11-27)28-12-16-30(17-13-28)37-24-22-34-21-20-33(25-34)18-4-5-19-33/h1-3,7-8,10-17,35-36H,4-6,9,18-25H2/b32-31-.
What are the key properties of 4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(Z)-1-[4-[2-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 497.68 g/mol, XLogP of 6.77, 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-(2-azaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).