(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C29H26BrClN2O6 — CID 98208449

About (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 98208449) has the molecular formula C29H26BrClN2O6 and a molecular weight of 613.89 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 98208449
• Molecular Formula: C29H26BrClN2O6
• Molecular Weight: 613.89 g/mol
• Exact Mass: 612.07
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C
• InChI: InChI=1S/C29H26BrClN2O6/c1-4-37-24-16-19(15-23(31)26(24)39-13-12-38-25-17(2)6-5-7-18(25)3)14-22-27(34)32-29(36)33(28(22)35)21-10-8-20(30)9-11-21/h5-11,14-16H,4,12-13H2,1-3H3,(H,32,34,36)/b22-14-
• InChIKey: ALKRPEAUDIXKAT-HMAPJEAMSA-N
• XLogP: 6.24
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	6.24
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 (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 98208449) is (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is ALKRPEAUDIXKAT-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H26BrClN2O6/c1-4-37-24-16-19(15-23(31)26(24)39-13-12-38-25-17(2)6-5-7-18(25)3)14-22-27(34)32-29(36)33(28(22)35)21-10-8-20(30)9-11-21/h5-11,14-16H,4,12-13H2,1-3H3,(H,32,34,36)/b22-14-.

What are the key properties of (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 613.89 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98208449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).