trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C34H37N3O7 — CID 130428263

About trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 130428263) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
• PubChem CID: 130428263
• Molecular Formula: C34H37N3O7
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
• SMILES: CCOCCOCCOCCn1cc(-c2cccc(OC(=O)C3[C@@H](c4ccccc4)C(C(=O)O)[C@@H]3c3ccccc3)c2)nn1
• InChI: InChI=1S/C34H37N3O7/c1-2-41-18-19-43-21-20-42-17-16-37-23-28(35-36-37)26-14-9-15-27(22-26)44-34(40)32-29(24-10-5-3-6-11-24)31(33(38)39)30(32)25-12-7-4-8-13-25/h3-15,22-23,29-32H,2,16-21H2,1H3,(H,38,39)/t29-,30-,31?,32?/m0/s1
• InChIKey: TUWFMCXMWUNZEM-HWOSFROGSA-N
• XLogP: 4.82
• TPSA: 122.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?

The IUPAC name of trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 130428263) is trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

What is the SMILES notation for trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?

The canonical SMILES for trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CCOCCOCCOCCn1cc(-c2cccc(OC(=O)C3[C@@H](c4ccccc4)C(C(=O)O)[C@@H]3c3ccccc3)c2)nn1.

What is the InChIKey of trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?

The InChIKey is TUWFMCXMWUNZEM-HWOSFROGSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-2-41-18-19-43-21-20-42-17-16-37-23-28(35-36-37)26-14-9-15-27(22-26)44-34(40)32-29(24-10-5-3-6-11-24)31(33(38)39)30(32)25-12-7-4-8-13-25/h3-15,22-23,29-32H,2,16-21H2,1H3,(H,38,39)/t29-,30-,31?,32?/m0/s1.

What are the key properties of trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?

trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 599.68 g/mol, XLogP of 4.82, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,4S)-3-[3-[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).