(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C30H29ClN2O6 — CID 126202596

About (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126202596) has the molecular formula C30H29ClN2O6 and a molecular weight of 549.02 g/mol. Its IUPAC name is (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126202596
• Molecular Formula: C30H29ClN2O6
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.17
• IUPAC Name: (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1OCC
• InChI: InChI=1S/C30H29ClN2O6/c1-3-14-38-26-13-10-22(17-27(26)37-4-2)18-33-29(35)25(28(34)32-30(33)36)16-21-6-5-7-24(15-21)39-19-20-8-11-23(31)12-9-20/h5-13,15-17H,3-4,14,18-19H2,1-2H3,(H,32,34,36)/b25-16-
• InChIKey: ZTHXQMZHDOLYGT-XYGWBWBKSA-N
• XLogP: 5.77
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	5.77
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 (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126202596) is (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1OCC.

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

The InChIKey is ZTHXQMZHDOLYGT-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H29ClN2O6/c1-3-14-38-26-13-10-22(17-27(26)37-4-2)18-33-29(35)25(28(34)32-30(33)36)16-21-6-5-7-24(15-21)39-19-20-8-11-23(31)12-9-20/h5-13,15-17H,3-4,14,18-19H2,1-2H3,(H,32,34,36)/b25-16-.

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

(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 549.02 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126202596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).