3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione

C25H21ClN2O4 — CID 4076719

About 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione

3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 4076719) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 4076719
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
• SMILES: COc1cc(C=C2NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H21ClN2O4/c1-31-23-14-19(9-12-22(23)32-16-18-7-10-20(26)11-8-18)13-21-24(29)28(25(30)27-21)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,27,30)
• InChIKey: OSHLORLDRCVVKA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione (CID 4076719) is 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione is COc1cc(C=C2NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is OSHLORLDRCVVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-31-23-14-19(9-12-22(23)32-16-18-7-10-20(26)11-8-18)13-21-24(29)28(25(30)27-21)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,27,30).

What are the key properties of 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione?

3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 448.91 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 4076719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).