2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

C33H31N3O7 — CID 124532208

About 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 124532208) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• PubChem CID: 124532208
• Molecular Formula: C33H31N3O7
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCc1ccccc1C#N
• InChI: InChI=1S/C33H31N3O7/c1-5-10-22-15-21(17-29(40-4)30(22)43-20-24-12-9-8-11-23(24)19-34)16-26-31(37)35-33(39)36(32(26)38)27-18-25(41-6-2)13-14-28(27)42-7-3/h5,8-9,11-18H,1,6-7,10,20H2,2-4H3,(H,35,37,39)/b26-16+
• InChIKey: ODCOKENFEQMJQZ-WGOQTCKBSA-N
• XLogP: 5.34
• TPSA: 127.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 124532208) is 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The InChIKey is ODCOKENFEQMJQZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-5-10-22-15-21(17-29(40-4)30(22)43-20-24-12-9-8-11-23(24)19-34)16-26-31(37)35-33(39)36(32(26)38)27-18-25(41-6-2)13-14-28(27)42-7-3/h5,8-9,11-18H,1,6-7,10,20H2,2-4H3,(H,35,37,39)/b26-16+.

What are the key properties of 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 581.63 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 124532208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).