5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C35H29BrN2O5 — CID 126073393

About 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126073393) has the molecular formula C35H29BrN2O5 and a molecular weight of 637.53 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126073393
• Molecular Formula: C35H29BrN2O5
• Molecular Weight: 637.53 g/mol
• Exact Mass: 636.13
• IUPAC Name: 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C35H29BrN2O5/c1-3-11-26-20-25(22-31(42-4-2)32(26)43-23-24-16-18-27(36)19-17-24)21-30-33(39)37(28-12-7-5-8-13-28)35(41)38(34(30)40)29-14-9-6-10-15-29/h3,5-10,12-22H,1,4,11,23H2,2H3
• InChIKey: NHFBRPIYIBAGNK-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.53
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126073393) is 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(Br)cc1.

What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is NHFBRPIYIBAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O5/c1-3-11-26-20-25(22-31(42-4-2)32(26)43-23-24-16-18-27(36)19-17-24)21-30-33(39)37(28-12-7-5-8-13-28)35(41)38(34(30)40)29-14-9-6-10-15-29/h3,5-10,12-22H,1,4,11,23H2,2H3.

What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 637.53 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126073393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).