(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

C29H27BrN2O4 — CID 126256966

About (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126256966) has the molecular formula C29H27BrN2O4 and a molecular weight of 547.45 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126256966
• Molecular Formula: C29H27BrN2O4
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.12
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C29H27BrN2O4/c1-4-6-23-14-22(16-26(35-3)27(23)36-18-20-9-11-24(30)12-10-20)15-25-28(33)32(29(34)31-25)17-21-8-5-7-19(2)13-21/h4-5,7-16H,1,6,17-18H2,2-3H3,(H,31,34)/b25-15+
• InChIKey: NYKKBCXNAHLEML-MFKUBSTISA-N
• XLogP: 6.17
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126256966) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is C=CCc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is NYKKBCXNAHLEML-MFKUBSTISA-N. The full InChI is InChI=1S/C29H27BrN2O4/c1-4-6-23-14-22(16-26(35-3)27(23)36-18-20-9-11-24(30)12-10-20)15-25-28(33)32(29(34)31-25)17-21-8-5-7-19(2)13-21/h4-5,7-16H,1,6,17-18H2,2-3H3,(H,31,34)/b25-15+.

What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 547.45 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126256966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).