(5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H29Cl2N3O3 — CID 50862919

About (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50862919) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50862919
• Molecular Formula: C27H29Cl2N3O3
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H29Cl2N3O3/c1-6-9-31-23-10-15(2)17(11-19(23)16(3)14-27(31,4)5)12-20-24(33)30-26(35)32(25(20)34)22-8-7-18(28)13-21(22)29/h7-8,10-13,16H,6,9,14H2,1-5H3,(H,30,33,35)/b20-12-
• InChIKey: VYFHADSDUCPJOR-NDENLUEZSA-N
• XLogP: 6.47
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	6.47
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)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50862919) is (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(C)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-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is VYFHADSDUCPJOR-NDENLUEZSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-6-9-31-23-10-15(2)17(11-19(23)16(3)14-27(31,4)5)12-20-24(33)30-26(35)32(25(20)34)22-8-7-18(28)13-21(22)29/h7-8,10-13,16H,6,9,14H2,1-5H3,(H,30,33,35)/b20-12-.

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

(5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 514.45 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2,4-dichlorophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50862919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).