(5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione

C26H30ClN3O2 — CID 50863343

About (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50863343) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 50863343
• Molecular Formula: C26H30ClN3O2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.20
• IUPAC Name: (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• SMILES: CCCN1c2cc(Cl)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H30ClN3O2/c1-5-11-30-23-14-21(27)19(12-20(23)17(2)15-26(30,3)4)13-22-24(31)29(25(32)28-22)16-18-9-7-6-8-10-18/h6-10,12-14,17H,5,11,15-16H2,1-4H3,(H,28,32)/b22-13+
• InChIKey: GVDLMIQGSMNIFH-LPYMAVHISA-N
• XLogP: 5.94
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	5.94
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-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50863343) is (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(Cl)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is GVDLMIQGSMNIFH-LPYMAVHISA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-5-11-30-23-14-21(27)19(12-20(23)17(2)15-26(30,3)4)13-22-24(31)29(25(32)28-22)16-18-9-7-6-8-10-18/h6-10,12-14,17H,5,11,15-16H2,1-4H3,(H,28,32)/b22-13+.

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

(5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 452.00 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50863343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).