(5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H27Cl2N3O4 — CID 50869961

About (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50869961) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50869961
• Molecular Formula: C27H27Cl2N3O4
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.14
• IUPAC Name: (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H27Cl2N3O4/c1-6-9-31-22-13-23(36-5)16(10-18(22)15(2)14-27(31,3)4)11-19-24(33)30-26(35)32(25(19)34)21-8-7-17(28)12-20(21)29/h7-8,10-14H,6,9H2,1-5H3,(H,30,33,35)/b19-11-
• InChIKey: STTZOQQTWOZACL-ODLFYWEKSA-N
• XLogP: 6.08
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	6.08
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': '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)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50869961) is (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is STTZOQQTWOZACL-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-6-9-31-22-13-23(36-5)16(10-18(22)15(2)14-27(31,3)4)11-19-24(33)30-26(35)32(25(19)34)21-8-7-17(28)12-20(21)29/h7-8,10-14H,6,9H2,1-5H3,(H,30,33,35)/b19-11-.

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

(5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 528.44 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2,4-dichlorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50869961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).