(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C25H22Cl3N3O3 — CID 50867211

About (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50867211) has the molecular formula C25H22Cl3N3O3 and a molecular weight of 518.83 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 50867211
• Molecular Formula: C25H22Cl3N3O3
• Molecular Weight: 518.83 g/mol
• Exact Mass: 517.07
• IUPAC Name: (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H22Cl3N3O3/c1-5-30-20-11-18(27)14(9-15(20)13(2)12-25(30,3)4)10-16-22(32)29-24(34)31(23(16)33)19-8-6-7-17(26)21(19)28/h6-12H,5H2,1-4H3,(H,29,32,34)/b16-10-
• InChIKey: HUWDXVXGPSJPNF-YBEGLDIGSA-N
• XLogP: 6.34
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.83
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 50867211) is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is CCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is HUWDXVXGPSJPNF-YBEGLDIGSA-N. The full InChI is InChI=1S/C25H22Cl3N3O3/c1-5-30-20-11-18(27)14(9-15(20)13(2)12-25(30,3)4)10-16-22(32)29-24(34)31(23(16)33)19-8-6-7-17(26)21(19)28/h6-12H,5H2,1-4H3,(H,29,32,34)/b16-10-.

What are the key properties of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 518.83 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50867211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).