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

C26H27Cl2N3O2 — CID 50869158

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50869158) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 50869158
• Molecular Formula: C26H27Cl2N3O2
• Molecular Weight: 484.43 g/mol
• Exact Mass: 483.15
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• SMILES: CCCN1c2cc(Cl)c(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H27Cl2N3O2/c1-5-10-31-23-13-21(28)18(11-20(23)16(2)14-26(31,3)4)12-22-24(32)30(25(33)29-22)15-17-6-8-19(27)9-7-17/h6-9,11-14H,5,10,15H2,1-4H3,(H,29,33)/b22-12+
• InChIKey: BXJUMQLIDSCSPO-WSDLNYQXSA-N
• XLogP: 6.50
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	6.50
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-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50869158) is (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(Cl)c(/C=C3/NC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is BXJUMQLIDSCSPO-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-5-10-31-23-13-21(28)18(11-20(23)16(2)14-26(31,3)4)12-22-24(32)30(25(33)29-22)15-17-6-8-19(27)9-7-17/h6-9,11-14H,5,10,15H2,1-4H3,(H,29,33)/b22-12+.

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 484.43 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50869158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).