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

C26H27NO5 — CID 87834265

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

2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87834265) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 87834265
• Molecular Formula: C26H27NO5
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.19
• IUPAC Name: 2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
• SMILES: CC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2OC)cc1
• InChI: InChI=1S/C26H27NO5/c1-3-24(21-13-11-20(12-14-21)23-9-4-5-10-25(23)30-2)27-32-16-15-31-22-8-6-7-19(17-22)18-26(28)29/h4-14,17H,3,15-16,18H2,1-2H3,(H,28,29)/b27-24+
• InChIKey: ORXIREKRPKMFKI-SOYKGTTHSA-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-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (CID 87834265) is 2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is CC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2OC)cc1.

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

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

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

2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]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-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87834265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).