(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C27H22Cl2N2O5 — CID 98211449

About (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 98211449) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 98211449
• Molecular Formula: C27H22Cl2N2O5
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.09
• IUPAC Name: (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C
• InChI: InChI=1S/C27H22Cl2N2O5/c1-3-35-23-14-17(13-22(29)24(23)36-15-18-7-5-4-6-16(18)2)12-21-25(32)30-27(34)31(26(21)33)20-10-8-19(28)9-11-20/h4-14H,3,15H2,1-2H3,(H,30,32,34)/b21-12-
• InChIKey: QALJANFJLAZICY-MTJSOVHGSA-N
• XLogP: 5.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 98211449) is (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C.

What is the InChIKey of (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is QALJANFJLAZICY-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-3-35-23-14-17(13-22(29)24(23)36-15-18-7-5-4-6-16(18)2)12-21-25(32)30-27(34)31(26(21)33)20-10-8-19(28)9-11-20/h4-14H,3,15H2,1-2H3,(H,30,32,34)/b21-12-.

What are the key properties of (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 525.39 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98211449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).