(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C20H16N2O6 — CID 2178157

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2178157) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 2178157
• Molecular Formula: C20H16N2O6
• Molecular Weight: 380.36 g/mol
• Exact Mass: 380.10
• IUPAC Name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1
• InChI: InChI=1S/C20H16N2O6/c1-26-14-5-2-12(3-6-14)10-22-19(24)15(18(23)21-20(22)25)8-13-4-7-16-17(9-13)28-11-27-16/h2-9H,10-11H2,1H3,(H,21,23,25)/b15-8-
• InChIKey: JTVBLQYVMYWICV-NVNXTCNLSA-N
• XLogP: 2.09
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.36
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
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 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 2178157) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1.

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

The InChIKey is JTVBLQYVMYWICV-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-26-14-5-2-12(3-6-14)10-22-19(24)15(18(23)21-20(22)25)8-13-4-7-16-17(9-13)28-11-27-16/h2-9H,10-11H2,1H3,(H,21,23,25)/b15-8-.

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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 380.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2178157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).