2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid

C26H27NO6 — CID 87817381

About 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid

2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid (PubChem CID 87817381) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
• PubChem CID: 87817381
• Molecular Formula: C26H27NO6
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
• SMILES: CCCO/N=C(\COc1ccccc1CC(=O)O)c1cccc(Oc2ccc(OC)cc2)c1
• InChI: InChI=1S/C26H27NO6/c1-3-15-32-27-24(18-31-25-10-5-4-7-20(25)17-26(28)29)19-8-6-9-23(16-19)33-22-13-11-21(30-2)12-14-22/h4-14,16H,3,15,17-18H2,1-2H3,(H,28,29)/b27-24+
• InChIKey: OZFIFHVLJRTAJX-SOYKGTTHSA-N
• XLogP: 5.32
• TPSA: 86.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	5.32
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-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid (CID 87817381) is 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid is CCCO/N=C(\COc1ccccc1CC(=O)O)c1cccc(Oc2ccc(OC)cc2)c1.

What is the InChIKey of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?

The InChIKey is OZFIFHVLJRTAJX-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-15-32-27-24(18-31-25-10-5-4-7-20(25)17-26(28)29)19-8-6-9-23(16-19)33-22-13-11-21(30-2)12-14-22/h4-14,16H,3,15,17-18H2,1-2H3,(H,28,29)/b27-24+.

What are the key properties of 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid?

2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid has a molecular weight of 449.50 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid is sourced from PubChem (CID 87817381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).