1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C27H22BrClN2O6 — CID 5223994

About 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5223994) has the molecular formula C27H22BrClN2O6 and a molecular weight of 585.84 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 5223994
• Molecular Formula: C27H22BrClN2O6
• Molecular Weight: 585.84 g/mol
• Exact Mass: 584.03
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C27H22BrClN2O6/c1-35-24-16-17(3-12-23(24)37-14-2-13-36-21-10-6-19(29)7-11-21)15-22-25(32)30-27(34)31(26(22)33)20-8-4-18(28)5-9-20/h3-12,15-16H,2,13-14H2,1H3,(H,30,32,34)
• InChIKey: RBCVAHHLWGLEOQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	5.63
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': 'Aliphatic_long_chain', '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 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5223994) is 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1.

What is the InChIKey of 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is RBCVAHHLWGLEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN2O6/c1-35-24-16-17(3-12-23(24)37-14-2-13-36-21-10-6-19(29)7-11-21)15-22-25(32)30-27(34)31(26(22)33)20-8-4-18(28)5-9-20/h3-12,15-16H,2,13-14H2,1H3,(H,30,32,34).

What are the key properties of 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 585.84 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).