4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride

C31H37ClN2O3 — CID 162651623

IUPAC4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1
InChIInChI=1S/C31H36N2O3.ClH/c34-17-4-7-30(23-5-2-1-3-6-23)31(24-8-12-28(35)13-9-24)25-10-14-29(15-11-25)36-18-16-33-21-26-19-32-20-27(26)22-33;/h1-3,5-6,8-15,26-27,32,34-35H,4,7,16-22H2;1H/b31-30-;/t26-,27+;
InChIKeyKRBBWBIWNGADAV-JHBALVGMSA-N
MW521.10 g/mol
LogP5.08
Rot. Bonds10

About 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride

4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride (PubChem CID 162651623) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
PubChem CID162651623
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Name4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1
InChIInChI=1S/C31H36N2O3.ClH/c34-17-4-7-30(23-5-2-1-3-6-23)31(24-8-12-28(35)13-9-24)25-10-14-29(15-11-25)36-18-16-33-21-26-19-32-20-27(26)22-33;/h1-3,5-6,8-15,26-27,32,34-35H,4,7,16-22H2;1H/b31-30-;/t26-,27+;
InChIKeyKRBBWBIWNGADAV-JHBALVGMSA-N
XLogP5.08
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride (CID 162651623) is 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride is Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
The InChIKey is KRBBWBIWNGADAV-JHBALVGMSA-N. The full InChI is InChI=1S/C31H36N2O3.ClH/c34-17-4-7-30(23-5-2-1-3-6-23)31(24-8-12-28(35)13-9-24)25-10-14-29(15-11-25)36-18-16-33-21-26-19-32-20-27(26)22-33;/h1-3,5-6,8-15,26-27,32,34-35H,4,7,16-22H2;1H/b31-30-;/t26-,27+;.
What are the key properties of 4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride?
4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride has a molecular weight of 521.10 g/mol, XLogP of 5.08, 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-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162651623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).