(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C34H31BrN2O6 — CID 126194595

About (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126194595) has the molecular formula C34H31BrN2O6 and a molecular weight of 643.53 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126194595
• Molecular Formula: C34H31BrN2O6
• Molecular Weight: 643.53 g/mol
• Exact Mass: 642.14
• IUPAC Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3c(OCc4ccc(Br)cc4)ccc4ccccc34)C2=O)cc1OCC
• InChI: InChI=1S/C34H31BrN2O6/c1-3-17-42-30-15-11-23(18-31(30)41-4-2)20-37-33(39)28(32(38)36-34(37)40)19-27-26-8-6-5-7-24(26)12-16-29(27)43-21-22-9-13-25(35)14-10-22/h5-16,18-19H,3-4,17,20-21H2,1-2H3,(H,36,38,40)/b28-19+
• InChIKey: GZGVTBAAURUCSG-TURZUDJPSA-N
• XLogP: 7.03
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.53
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126194595) is (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3c(OCc4ccc(Br)cc4)ccc4ccccc34)C2=O)cc1OCC.

What is the InChIKey of (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is GZGVTBAAURUCSG-TURZUDJPSA-N. The full InChI is InChI=1S/C34H31BrN2O6/c1-3-17-42-30-15-11-23(18-31(30)41-4-2)20-37-33(39)28(32(38)36-34(37)40)19-27-26-8-6-5-7-24(26)12-16-29(27)43-21-22-9-13-25(35)14-10-22/h5-16,18-19H,3-4,17,20-21H2,1-2H3,(H,36,38,40)/b28-19+.

What are the key properties of (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 643.53 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126194595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).