4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

C31H28N2O7 — CID 21377929

About 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 21377929) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 21377929
• Molecular Formula: C31H28N2O7
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.19
• IUPAC Name: 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H28N2O7/c1-4-8-23-15-21(16-24-28(34)32-31(38)33(29(24)35)25-10-7-6-9-19(25)3)17-26(39-5-2)27(23)40-18-20-11-13-22(14-12-20)30(36)37/h4,6-7,9-17H,1,5,8,18H2,2-3H3,(H,36,37)(H,32,34,38)/b24-16+
• InChIKey: PVAMYLONGILXNV-LFVJCYFKSA-N
• XLogP: 5.07
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	5.07
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': 'isolated_alkene', '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-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 21377929) is 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is PVAMYLONGILXNV-LFVJCYFKSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-4-8-23-15-21(16-24-28(34)32-31(38)33(29(24)35)25-10-7-6-9-19(25)3)17-26(39-5-2)27(23)40-18-20-11-13-22(14-12-20)30(36)37/h4,6-7,9-17H,1,5,8,18H2,2-3H3,(H,36,37)(H,32,34,38)/b24-16+.

What are the key properties of 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 540.57 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 21377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).