(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione

C20H16N2O7 — CID 5351096

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5351096) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 5351096
• Molecular Formula: C20H16N2O7
• Molecular Weight: 396.36 g/mol
• Exact Mass: 396.10
• IUPAC Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=O)c1
• InChI: InChI=1S/C20H16N2O7/c1-26-12-4-6-15(27-2)14(9-12)22-19(24)13(18(23)21-20(22)25)7-11-3-5-16-17(8-11)29-10-28-16/h3-9H,10H2,1-2H3,(H,21,23,25)/b13-7-
• InChIKey: YKKGJGVYVHILBJ-QPEQYQDCSA-N
• XLogP: 2.10
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.36
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 5351096) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=O)c1.

What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is YKKGJGVYVHILBJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-26-12-4-6-15(27-2)14(9-12)22-19(24)13(18(23)21-20(22)25)7-11-3-5-16-17(8-11)29-10-28-16/h3-9H,10H2,1-2H3,(H,21,23,25)/b13-7-.

What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 396.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5351096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).