(E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol

C88H98BrN3O10 — CID 160883148

About (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol

(E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol (PubChem CID 160883148) has the molecular formula C88H98BrN3O10 and a molecular weight of 1437.67 g/mol. Its IUPAC name is (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
• PubChem CID: 160883148
• Molecular Formula: C88H98BrN3O10
• Molecular Weight: 1437.67 g/mol
• Exact Mass: 1435.64
• IUPAC Name: (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
• SMILES: OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1
• InChI: InChI=1S/C31H35NO4.C30H35NO4.C27H28BrNO2/c33-17-4-7-28(22-5-2-1-3-6-22)31(23-8-12-26(35)13-9-23)24-10-14-27(15-11-24)36-18-16-32-20-25-19-29(25)30(32)21-34;32-20-5-9-29(23-6-2-1-3-7-23)30(24-10-14-27(34)15-11-24)25-12-16-28(17-13-25)35-21-19-31-18-4-8-26(31)22-33;28-24-12-8-22(9-13-24)27(26(7-4-19-30)21-5-2-1-3-6-21)23-10-14-25(15-11-23)31-20-18-29-16-17-29/h1-3,5-6,8-15,25,29-30,33-35H,4,7,16-21H2;1-3,6-7,10-17,26,32-34H,4-5,8-9,18-22H2;1-3,5-6,8-15,30H,4,7,16-20H2/b31-28-;30-29-;27-26-/t25-,29-,30-;26-;/m11./s1
• InChIKey: SNHFOMOOVFOCEY-YXEUNQBXSA-N
• XLogP: 15.65
• TPSA: 178.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1437.67
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?

The IUPAC name of (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol (CID 160883148) is (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol.

What is the SMILES notation for (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?

The canonical SMILES for (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1.

What is the InChIKey of (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?

The InChIKey is SNHFOMOOVFOCEY-YXEUNQBXSA-N. The full InChI is InChI=1S/C31H35NO4.C30H35NO4.C27H28BrNO2/c33-17-4-7-28(22-5-2-1-3-6-22)31(23-8-12-26(35)13-9-23)24-10-14-27(15-11-24)36-18-16-32-20-25-19-29(25)30(32)21-34;32-20-5-9-29(23-6-2-1-3-7-23)30(24-10-14-27(34)15-11-24)25-12-16-28(17-13-25)35-21-19-31-18-4-8-26(31)22-33;28-24-12-8-22(9-13-24)27(26(7-4-19-30)21-5-2-1-3-6-21)23-10-14-25(15-11-23)31-20-18-29-16-17-29/h1-3,5-6,8-15,25,29-30,33-35H,4,7,16-21H2;1-3,6-7,10-17,26,32-34H,4-5,8-9,18-22H2;1-3,5-6,8-15,30H,4,7,16-20H2/b31-28-;30-29-;27-26-/t25-,29-,30-;26-;/m11./s1.

What are the key properties of (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?

(E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol has a molecular weight of 1437.67 g/mol, XLogP of 15.65, 32 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol;4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 160883148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).