4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C36H34N2O7 — CID 126194098

About 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126194098) has the molecular formula C36H34N2O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126194098
• Molecular Formula: C36H34N2O7
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.24
• IUPAC Name: 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C36H34N2O7/c1-44-30-4-2-3-26(31(30)45-20-21-5-7-25(8-6-21)34(41)42)16-29-32(39)37-35(43)38(33(29)40)28-11-9-27(10-12-28)36-17-22-13-23(18-36)15-24(14-22)19-36/h2-12,16,22-24H,13-15,17-20H2,1H3,(H,41,42)(H,37,39,43)/b29-16+
• InChIKey: VBWOXDBCWLCCKJ-MUFRIFMGSA-N
• XLogP: 6.11
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126194098) is 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is VBWOXDBCWLCCKJ-MUFRIFMGSA-N. The full InChI is InChI=1S/C36H34N2O7/c1-44-30-4-2-3-26(31(30)45-20-21-5-7-25(8-6-21)34(41)42)16-29-32(39)37-35(43)38(33(29)40)28-11-9-27(10-12-28)36-17-22-13-23(18-36)15-24(14-22)19-36/h2-12,16,22-24H,13-15,17-20H2,1H3,(H,41,42)(H,37,39,43)/b29-16+.

What are the key properties of 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 606.68 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126194098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).