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

C30H27BrCl2N2O6 — CID 126196495

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

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126196495) has the molecular formula C30H27BrCl2N2O6 and a molecular weight of 662.36 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126196495
• Molecular Formula: C30H27BrCl2N2O6
• Molecular Weight: 662.36 g/mol
• Exact Mass: 660.04
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Br)cc4)c(Cl)c3)C2=O)cc1OCC
• InChI: InChI=1S/C30H27BrCl2N2O6/c1-3-11-40-25-10-7-19(15-26(25)39-4-2)16-35-29(37)22(28(36)34-30(35)38)12-20-13-23(32)27(24(33)14-20)41-17-18-5-8-21(31)9-6-18/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H,34,36,38)/b22-12+
• InChIKey: QSCPSQYNQYNQBT-WSDLNYQXSA-N
• XLogP: 7.18
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.36
LogP ≤ 5	7.18
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-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126196495) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Br)cc4)c(Cl)c3)C2=O)cc1OCC.

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

The InChIKey is QSCPSQYNQYNQBT-WSDLNYQXSA-N. The full InChI is InChI=1S/C30H27BrCl2N2O6/c1-3-11-40-25-10-7-19(15-26(25)39-4-2)16-35-29(37)22(28(36)34-30(35)38)12-20-13-23(32)27(24(33)14-20)41-17-18-5-8-21(31)9-6-18/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H,34,36,38)/b22-12+.

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

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 662.36 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126196495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).