5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol

C26H30N2O5 — CID 174238330

About 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol

5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol (PubChem CID 174238330) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol.

Molecular Properties

• Compound Name: 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
• PubChem CID: 174238330
• Molecular Formula: C26H30N2O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
• SMILES: C[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCC(O)CCCO)cc2)cc1)CO
• InChI: InChI=1S/C26H30N2O5/c1-19(31)26-27-14-15-28(26)23(17-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(32)3-2-16-29/h4-5,7-10,12-15,19,23-24,29-32H,2-3,16-18H2,1H3/t19-,23?,24?/m0/s1
• InChIKey: BYEZIUAUIAPXAW-HLJPNSHOSA-N
• XLogP: 2.70
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?

The IUPAC name of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol (CID 174238330) is 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol.

What is the SMILES notation for 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?

The canonical SMILES for 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol is C[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCC(O)CCCO)cc2)cc1)CO.

What is the InChIKey of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?

The InChIKey is BYEZIUAUIAPXAW-HLJPNSHOSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-19(31)26-27-14-15-28(26)23(17-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(32)3-2-16-29/h4-5,7-10,12-15,19,23-24,29-32H,2-3,16-18H2,1H3/t19-,23?,24?/m0/s1.

What are the key properties of 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol?

5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol has a molecular weight of 450.54 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol is sourced from PubChem (CID 174238330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).