4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol

C86H97N3O9 — CID 159629311

About 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol

4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol (PubChem CID 159629311) has the molecular formula C86H97N3O9 and a molecular weight of 1316.73 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol
• PubChem CID: 159629311
• Molecular Formula: C86H97N3O9
• Molecular Weight: 1316.73 g/mol
• Exact Mass: 1315.72
• IUPAC Name: 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol
• SMILES: CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C30H35NO3.C29H33NO3.C27H29NO3/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;31-21-6-9-28(23-7-2-1-3-8-23)29(24-10-14-26(32)15-11-24)25-12-16-27(17-13-25)33-22-20-30-18-4-5-19-30;29-19-4-7-26(21-5-2-1-3-6-21)27(22-8-12-24(30)13-9-22)23-10-14-25(15-11-23)31-20-18-28-16-17-28/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;1-3,7-8,10-17,31-32H,4-6,9,18-22H2;1-3,5-6,8-15,29-30H,4,7,16-20H2/b30-29-;29-28-;27-26-
• InChIKey: MOXJNXFIGBMFQC-NUZKOJBJSA-N
• XLogP: 16.40
• TPSA: 158.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1316.73
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol?

The IUPAC name of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol (CID 159629311) is 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol.

What is the SMILES notation for 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol?

The canonical SMILES for 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol is CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.

What is the InChIKey of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol?

The InChIKey is MOXJNXFIGBMFQC-NUZKOJBJSA-N. The full InChI is InChI=1S/C30H35NO3.C29H33NO3.C27H29NO3/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;31-21-6-9-28(23-7-2-1-3-8-23)29(24-10-14-26(32)15-11-24)25-12-16-27(17-13-25)33-22-20-30-18-4-5-19-30;29-19-4-7-26(21-5-2-1-3-6-21)27(22-8-12-24(30)13-9-22)23-10-14-25(15-11-23)31-20-18-28-16-17-28/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;1-3,7-8,10-17,31-32H,4-6,9,18-22H2;1-3,5-6,8-15,29-30H,4,7,16-20H2/b30-29-;29-28-;27-26-.

What are the key properties of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol?

4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol has a molecular weight of 1316.73 g/mol, XLogP of 16.40, 30 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-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol is sourced from PubChem (CID 159629311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).