(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione

C27H29Cl2N3O2 — CID 50869029

About (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50869029) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 50869029
• Molecular Formula: C27H29Cl2N3O2
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.16
• IUPAC Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• SMILES: CCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H29Cl2N3O2/c1-6-9-32-24-10-16(2)19(12-20(24)17(3)14-27(32,4)5)13-23-25(33)31(26(34)30-23)15-18-7-8-21(28)22(29)11-18/h7-8,10-14H,6,9,15H2,1-5H3,(H,30,34)/b23-13+
• InChIKey: ZDYLYIJHQZENOS-YDZHTSKRSA-N
• XLogP: 6.81
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50869029) is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(C)c(/C=C3/NC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The InChIKey is ZDYLYIJHQZENOS-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-6-9-32-24-10-16(2)19(12-20(24)17(3)14-27(32,4)5)13-23-25(33)31(26(34)30-23)15-18-7-8-21(28)22(29)11-18/h7-8,10-14H,6,9,15H2,1-5H3,(H,30,34)/b23-13+.

What are the key properties of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 498.45 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50869029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).