(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H16BrIN2O6 — CID 124601147

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601147) has the molecular formula C25H16BrIN2O6 and a molecular weight of 647.22 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601147
• Molecular Formula: C25H16BrIN2O6
• Molecular Weight: 647.22 g/mol
• Exact Mass: 645.92
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1
• InChI: InChI=1S/C25H16BrIN2O6/c26-16-4-1-14(2-5-16)12-33-20-7-3-15(10-19(20)27)9-18-23(30)28-25(32)29(24(18)31)17-6-8-21-22(11-17)35-13-34-21/h1-11H,12-13H2,(H,28,30,32)/b18-9+
• InChIKey: UFECURBDTCTVMR-GIJQJNRQSA-N
• XLogP: 5.03
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.22
LogP ≤ 5	5.03
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': 'iodine', '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 (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601147) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1.

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

The InChIKey is UFECURBDTCTVMR-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H16BrIN2O6/c26-16-4-1-14(2-5-16)12-33-20-7-3-15(10-19(20)27)9-18-23(30)28-25(32)29(24(18)31)17-6-8-21-22(11-17)35-13-34-21/h1-11H,12-13H2,(H,28,30,32)/b18-9+.

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 647.22 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).