4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride

C32H39ClN2O3 — CID 162657803

IUPAC4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
InChIInChI=1S/C32H38N2O3.ClH/c35-21-4-7-30(25-5-2-1-3-6-25)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32;/h1-3,5-6,8-15,33,35-36H,4,7,16-24H2;1H/b31-30-;
InChIKeyTXWPVAOXWOMXBP-DSPABWSOSA-N
MW535.13 g/mol
LogP5.61
Rot. Bonds10

About 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride

4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride (PubChem CID 162657803) has the molecular formula C32H39ClN2O3 and a molecular weight of 535.13 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
PubChem CID162657803
Molecular FormulaC32H39ClN2O3
Molecular Weight535.13 g/mol
Exact Mass534.26
IUPAC Name4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
InChIInChI=1S/C32H38N2O3.ClH/c35-21-4-7-30(25-5-2-1-3-6-25)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32;/h1-3,5-6,8-15,33,35-36H,4,7,16-24H2;1H/b31-30-;
InChIKeyTXWPVAOXWOMXBP-DSPABWSOSA-N
XLogP5.61
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.13
LogP ≤ 55.61
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)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride (CID 162657803) is 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride is Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
The InChIKey is TXWPVAOXWOMXBP-DSPABWSOSA-N. The full InChI is InChI=1S/C32H38N2O3.ClH/c35-21-4-7-30(25-5-2-1-3-6-25)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32;/h1-3,5-6,8-15,33,35-36H,4,7,16-24H2;1H/b31-30-;.
What are the key properties of 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride has a molecular weight of 535.13 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162657803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).