2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid

C27H29NO4 — CID 87832987

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

2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 87832987) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid
• PubChem CID: 87832987
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid
• SMILES: CC/C(=N\OCCOc1cccc(C(C)(C)C(=O)O)c1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H29NO4/c1-4-25(22-15-13-21(14-16-22)20-9-6-5-7-10-20)28-32-18-17-31-24-12-8-11-23(19-24)27(2,3)26(29)30/h5-16,19H,4,17-18H2,1-3H3,(H,29,30)/b28-25+
• InChIKey: CNKAJEOTVOAHBA-AZPGRJICSA-N
• XLogP: 5.93
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid (CID 87832987) is 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid is CC/C(=N\OCCOc1cccc(C(C)(C)C(=O)O)c1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is CNKAJEOTVOAHBA-AZPGRJICSA-N. The full InChI is InChI=1S/C27H29NO4/c1-4-25(22-15-13-21(14-16-22)20-9-6-5-7-10-20)28-32-18-17-31-24-12-8-11-23(19-24)27(2,3)26(29)30/h5-16,19H,4,17-18H2,1-3H3,(H,29,30)/b28-25+.

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

2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 431.53 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87832987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).