(5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C26H27Cl2N3O3 — CID 132679858

About (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 132679858) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 132679858
• Molecular Formula: C26H27Cl2N3O3
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.14
• IUPAC Name: (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CC1CC(C)(C)N(C(C)C)c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc21
• InChI: InChI=1S/C26H27Cl2N3O3/c1-14(2)31-22-9-6-16(10-18(22)15(3)13-26(31,4)5)11-19-23(32)29-25(34)30(24(19)33)17-7-8-20(27)21(28)12-17/h6-12,14-15H,13H2,1-5H3,(H,29,32,34)/b19-11+
• InChIKey: JLIOYIUFAIAHDF-YBFXNURJSA-N
• XLogP: 6.16
• 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	500.43
LogP ≤ 5	6.16
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 (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 132679858) is (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1CC(C)(C)N(C(C)C)c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc21.

What is the InChIKey of (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is JLIOYIUFAIAHDF-YBFXNURJSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-14(2)31-22-9-6-16(10-18(22)15(3)13-26(31,4)5)11-19-23(32)29-25(34)30(24(19)33)17-7-8-20(27)21(28)12-17/h6-12,14-15H,13H2,1-5H3,(H,29,32,34)/b19-11+.

What are the key properties of (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 500.43 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132679858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).