3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid

C27H26N2O5 — CID 86695752

About 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid

3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid (PubChem CID 86695752) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
• PubChem CID: 86695752
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
• SMILES: CO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(C)c2)cc1)c1ccccc1
• InChI: InChI=1S/C27H26N2O5/c1-19-14-24(12-13-25(19)22(16-28)15-27(30)31)33-17-20-8-10-23(11-9-20)34-18-26(29-32-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3,(H,30,31)/b29-26-
• InChIKey: JVEZZTXOTWHQRG-WCTVFOPTSA-N
• XLogP: 5.09
• TPSA: 101.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid (CID 86695752) is 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid is CO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(C)c2)cc1)c1ccccc1.

What is the InChIKey of 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?

The InChIKey is JVEZZTXOTWHQRG-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-19-14-24(12-13-25(19)22(16-28)15-27(30)31)33-17-20-8-10-23(11-9-20)34-18-26(29-32-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3,(H,30,31)/b29-26-.

What are the key properties of 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?

3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 86695752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).