2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid

C34H36N2O5 — CID 72749227

About 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid

2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 72749227) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
• PubChem CID: 72749227
• Molecular Formula: C34H36N2O5
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.26
• IUPAC Name: 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
• SMILES: CC(=NOCCOc1ccc(CC(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C34H36N2O5/c1-24(26-10-12-27(13-11-26)31-7-5-6-20-35-31)36-40-22-21-39-29-16-8-25(9-17-29)23-32(33(37)38)41-30-18-14-28(15-19-30)34(2,3)4/h5-20,32H,21-23H2,1-4H3,(H,37,38)
• InChIKey: JRHZDGGCMACSIU-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid (CID 72749227) is 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid is CC(=NOCCOc1ccc(CC(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?

The InChIKey is JRHZDGGCMACSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-24(26-10-12-27(13-11-26)31-7-5-6-20-35-31)36-40-22-21-39-29-16-8-25(9-17-29)23-32(33(37)38)41-30-18-14-28(15-19-30)34(2,3)4/h5-20,32H,21-23H2,1-4H3,(H,37,38).

What are the key properties of 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid?

2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 552.67 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 72749227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).