(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H15Cl2N3O8 — CID 21216231

About (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 21216231) has the molecular formula C25H15Cl2N3O8 and a molecular weight of 556.31 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 21216231
• Molecular Formula: C25H15Cl2N3O8
• Molecular Weight: 556.31 g/mol
• Exact Mass: 555.02
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
• InChI: InChI=1S/C25H15Cl2N3O8/c26-18-8-14(9-19(27)22(18)36-11-13-1-3-15(4-2-13)30(34)35)7-17-23(31)28-25(33)29(24(17)32)16-5-6-20-21(10-16)38-12-37-20/h1-10H,11-12H2,(H,28,31,33)/b17-7+
• InChIKey: FXNBKESSYZBHPZ-REZTVBANSA-N
• XLogP: 4.88
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.31
LogP ≤ 5	4.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 21216231) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1.

What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is FXNBKESSYZBHPZ-REZTVBANSA-N. The full InChI is InChI=1S/C25H15Cl2N3O8/c26-18-8-14(9-19(27)22(18)36-11-13-1-3-15(4-2-13)30(34)35)7-17-23(31)28-25(33)29(24(17)32)16-5-6-20-21(10-16)38-12-37-20/h1-10H,11-12H2,(H,28,31,33)/b17-7+.

What are the key properties of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 556.31 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21216231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).