(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol

C30H34N2O5 — CID 170792750

About (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol

(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol (PubChem CID 170792750) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

• Compound Name: (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
• PubChem CID: 170792750
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
• SMILES: C[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3(C)COC3)cc2)cc1)CO
• InChI: InChI=1S/C30H34N2O5/c1-22(36-28-5-3-4-18-35-28)29-31-16-17-32(29)26(19-33)13-8-23-6-9-24(10-7-23)25-11-14-27(15-12-25)37-30(2)20-34-21-30/h6-7,9-12,14-17,22,26,28,33H,3-5,18-21H2,1-2H3/t22-,26-,28?/m0/s1
• InChIKey: WRYFJQXWSJWRGG-ZMDQLYFMSA-N
• XLogP: 4.91
• TPSA: 74.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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 (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol?

The IUPAC name of (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol (CID 170792750) is (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol.

What is the SMILES notation for (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol?

The canonical SMILES for (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol is C[C@H](OC1CCCCO1)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3(C)COC3)cc2)cc1)CO.

What is the InChIKey of (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol?

The InChIKey is WRYFJQXWSJWRGG-ZMDQLYFMSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-22(36-28-5-3-4-18-35-28)29-31-16-17-32(29)26(19-33)13-8-23-6-9-24(10-7-23)25-11-14-27(15-12-25)37-30(2)20-34-21-30/h6-7,9-12,14-17,22,26,28,33H,3-5,18-21H2,1-2H3/t22-,26-,28?/m0/s1.

What are the key properties of (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol?

(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 502.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 170792750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).