(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

C32H31BrN2O6 — CID 124531798

About (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124531798) has the molecular formula C32H31BrN2O6 and a molecular weight of 619.51 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531798
• Molecular Formula: C32H31BrN2O6
• Molecular Weight: 619.51 g/mol
• Exact Mass: 618.14
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H31BrN2O6/c1-5-8-23-15-22(17-26(33)29(23)41-19-21-11-9-20(4)10-12-21)16-25-30(36)34-32(38)35(31(25)37)27-18-24(39-6-2)13-14-28(27)40-7-3/h5,9-18H,1,6-8,19H2,2-4H3,(H,34,36,38)/b25-16+
• InChIKey: PNFLDBHALWFQGZ-PCLIKHOPSA-N
• XLogP: 6.53
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	6.53
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': '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 (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 124531798) is (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is PNFLDBHALWFQGZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C32H31BrN2O6/c1-5-8-23-15-22(17-26(33)29(23)41-19-21-11-9-20(4)10-12-21)16-25-30(36)34-32(38)35(31(25)37)27-18-24(39-6-2)13-14-28(27)40-7-3/h5,9-18H,1,6-8,19H2,2-4H3,(H,34,36,38)/b25-16+.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 619.51 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).