5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C33H26BrClN2O5 — CID 124602808

About 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124602808) has the molecular formula C33H26BrClN2O5 and a molecular weight of 645.94 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124602808
• Molecular Formula: C33H26BrClN2O5
• Molecular Weight: 645.94 g/mol
• Exact Mass: 644.07
• IUPAC Name: 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C33H26BrClN2O5/c1-20-10-4-8-14-27(20)36-31(38)24(32(39)37(33(36)40)28-15-9-5-11-21(28)2)16-22-17-25(34)30(29(18-22)41-3)42-19-23-12-6-7-13-26(23)35/h4-18H,19H2,1-3H3
• InChIKey: CUXLKZZKYNRJBK-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.94
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 124602808) is 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is CUXLKZZKYNRJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrClN2O5/c1-20-10-4-8-14-27(20)36-31(38)24(32(39)37(33(36)40)28-15-9-5-11-21(28)2)16-22-17-25(34)30(29(18-22)41-3)42-19-23-12-6-7-13-26(23)35/h4-18H,19H2,1-3H3.

What are the key properties of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione?

5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 645.94 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124602808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).