1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C₂₈H₃₁NO₆ — CID 151524887

About 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151524887) has the molecular formula C₂₈H₃₁NO₆ and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• PubChem CID: 151524887
• Molecular Formula: C₂₈H₃₁NO₆
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• SMILES: CON=C(C)c1cc(C)c(OCc2c(C)cccc2C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c(C)c1
• InChI: InChI=1S/C28H31NO6/c1-16-8-7-9-24(28(27(32)33)11-10-17(2)22(14-28)26(30)31)23(16)15-35-25-18(3)12-21(13-19(25)4)20(5)29-34-6/h7-13H,14-15H2,1-6H3,(H,30,31)(H,32,33)
• InChIKey: PVFXPKDWSDXXDJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The IUPAC name of 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151524887) is 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The canonical SMILES for 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CON=C(C)c1cc(C)c(OCc2c(C)cccc2C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c(C)c1.

What is the InChIKey of 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The InChIKey is PVFXPKDWSDXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-16-8-7-9-24(28(27(32)33)11-10-17(2)22(14-28)26(30)31)23(16)15-35-25-18(3)12-21(13-19(25)4)20(5)29-34-6/h7-13H,14-15H2,1-6H3,(H,30,31)(H,32,33).

What are the key properties of 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,6-dimethylphenoxy]methyl]-3-methylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151524887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151524887 — identifiers, structure, computed properties (public domain)

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