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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol

C94H107FN4O9 — CID 158848522

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol (PubChem CID 158848522) has the molecular formula C94H107FN4O9 and a molecular weight of 1455.91 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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol
• PubChem CID: 158848522
• Molecular Formula: C94H107FN4O9
• Molecular Weight: 1455.91 g/mol
• Exact Mass: 1454.80
• IUPAC Name: 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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@H]2C1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1.Oc1ccc(/C(=C(\CCCF)c2ccccc2)c2ccc(C3CCC3)cc2)cc1
• InChI: InChI=1S/C36H44N2O5.C31H36N2O3.C27H27FO/c1-36(2,3)43-35(41)38-24-29-22-37(23-30(29)25-38)19-21-42-32-17-13-28(14-18-32)34(27-11-15-31(40)16-12-27)33(10-7-20-39)26-8-5-4-6-9-26;34-17-4-7-30(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;28-19-5-10-26(22-6-2-1-3-7-22)27(24-15-17-25(29)18-16-24)23-13-11-21(12-14-23)20-8-4-9-20/h4-6,8-9,11-18,29-30,39-40H,7,10,19-25H2,1-3H3;1-3,5-6,8-15,26-27,32,34-35H,4,7,16-22H2;1-3,6-7,11-18,20,29H,4-5,8-10,19H2/b34-33-;31-30-;27-26+/t29-,30+;26-,27+
• InChIKey: IZDLEYQSAHARGR-XHXOFBPLSA-N
• XLogP: 18.32
• TPSA: 167.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.91
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol?

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol (CID 158848522) 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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol.

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol?

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol is CC(C)(C)OC(=O)N1C[C@H]2CN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C[C@H]2C1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1.Oc1ccc(/C(=C(\CCCF)c2ccccc2)c2ccc(C3CCC3)cc2)cc1.

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol?

The InChIKey is IZDLEYQSAHARGR-XHXOFBPLSA-N. The full InChI is InChI=1S/C36H44N2O5.C31H36N2O3.C27H27FO/c1-36(2,3)43-35(41)38-24-29-22-37(23-30(29)25-38)19-21-42-32-17-13-28(14-18-32)34(27-11-15-31(40)16-12-27)33(10-7-20-39)26-8-5-4-6-9-26;34-17-4-7-30(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;28-19-5-10-26(22-6-2-1-3-7-22)27(24-15-17-25(29)18-16-24)23-13-11-21(12-14-23)20-8-4-9-20/h4-6,8-9,11-18,29-30,39-40H,7,10,19-25H2,1-3H3;1-3,5-6,8-15,26-27,32,34-35H,4,7,16-22H2;1-3,6-7,11-18,20,29H,4-5,8-10,19H2/b34-33-;31-30-;27-26+/t29-,30+;26-,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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol?

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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol has a molecular weight of 1455.91 g/mol, XLogP of 18.32, 27 rotatable bonds, 6 hydrogen bond donors, and 12 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;tert-butyl (3aS,6aR)-2-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 158848522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).