2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile

C26H28N4O3 — CID 170792263

About 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile

2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile (PubChem CID 170792263) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile
• PubChem CID: 170792263
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile
• SMILES: C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC3CN(CC#N)C3)cc2)cc1)CO
• InChI: InChI=1S/C26H28N4O3/c1-19(32)26-28-13-15-30(26)23(18-31)9-4-20-2-5-21(6-3-20)22-7-10-24(11-8-22)33-25-16-29(17-25)14-12-27/h2-11,13,15,19,23,25,31-32H,14,16-18H2,1H3/b9-4+/t19-,23-/m0/s1
• InChIKey: MXXRDPNZRZRKIL-RFFNXYJISA-N
• XLogP: 3.44
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile (CID 170792263) is 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC3CN(CC#N)C3)cc2)cc1)CO.

What is the InChIKey of 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile?

The InChIKey is MXXRDPNZRZRKIL-RFFNXYJISA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19(32)26-28-13-15-30(26)23(18-31)9-4-20-2-5-21(6-3-20)22-7-10-24(11-8-22)33-25-16-29(17-25)14-12-27/h2-11,13,15,19,23,25,31-32H,14,16-18H2,1H3/b9-4+/t19-,23-/m0/s1.

What are the key properties of 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile?

2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile is sourced from PubChem (CID 170792263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).