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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol

C89H97F2N3O7 — CID 160743785

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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol (PubChem CID 160743785) has the molecular formula C89H97F2N3O7 and a molecular weight of 1358.76 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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol
• PubChem CID: 160743785
• Molecular Formula: C89H97F2N3O7
• Molecular Weight: 1358.76 g/mol
• Exact Mass: 1357.73
• 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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol
• SMILES: CC(C)(C)OC(=O)N1CC(c2ccc(/C(=C(/CCCF)c3ccccc3)c3ccc(O)cc3)cc2)C1.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/C31H34FNO3.C31H36N2O3.C27H27FO/c1-31(2,3)36-30(35)33-20-26(21-33)22-11-13-24(14-12-22)29(25-15-17-27(34)18-16-25)28(10-7-19-32)23-8-5-4-6-9-23;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/h4-6,8-9,11-18,26,34H,7,10,19-21H2,1-3H3;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/b29-28+;31-30-;27-26+/t;26-,27+
• InChIKey: RVXUPHRQMZQQEM-DTNAXRBBSA-N
• XLogP: 19.46
• TPSA: 134.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.76
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol (CID 160743785) 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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol is CC(C)(C)OC(=O)N1CC(c2ccc(/C(=C(/CCCF)c3ccccc3)c3ccc(O)cc3)cc2)C1.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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol?

The InChIKey is RVXUPHRQMZQQEM-DTNAXRBBSA-N. The full InChI is InChI=1S/C31H34FNO3.C31H36N2O3.C27H27FO/c1-31(2,3)36-30(35)33-20-26(21-33)22-11-13-24(14-12-22)29(25-15-17-27(34)18-16-25)28(10-7-19-32)23-8-5-4-6-9-23;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/h4-6,8-9,11-18,26,34H,7,10,19-21H2,1-3H3;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/b29-28+;31-30-;27-26+/t;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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol has a molecular weight of 1358.76 g/mol, XLogP of 19.46, 24 rotatable bonds, 5 hydrogen bond donors, and 9 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 3-[4-[(E)-5-fluoro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl]azetidine-1-carboxylate;4-[(E)-1-(4-cyclobutylphenyl)-5-fluoro-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 160743785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).