2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid

C26H27NO5 — CID 87834532

About 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid

2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87834532) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 87834532
• Molecular Formula: C26H27NO5
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.19
• IUPAC Name: 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
• SMILES: CC/C(=N\OCCOc1cc(CC(=O)O)ccc1OC)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C26H27NO5/c1-3-23(22-12-10-21(11-13-22)20-7-5-4-6-8-20)27-32-16-15-31-25-17-19(18-26(28)29)9-14-24(25)30-2/h4-14,17H,3,15-16,18H2,1-2H3,(H,28,29)/b27-23+
• InChIKey: OLYVFIKXCQHBDI-SLEBQGDGSA-N
• XLogP: 5.20
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (CID 87834532) is 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is CC/C(=N\OCCOc1cc(CC(=O)O)ccc1OC)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?

The InChIKey is OLYVFIKXCQHBDI-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-23(22-12-10-21(11-13-22)20-7-5-4-6-8-20)27-32-16-15-31-25-17-19(18-26(28)29)9-14-24(25)30-2/h4-14,17H,3,15-16,18H2,1-2H3,(H,28,29)/b27-23+.

What are the key properties of 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?

2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 433.50 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87834532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).