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

C29H27ClN2O6 — CID 126155546

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

(5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126155546) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126155546
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4cccc(Cl)c4)cc3)C2=O)cc1OC
• InChI: InChI=1S/C29H27ClN2O6/c1-3-13-37-25-12-9-20(16-26(25)36-2)17-32-28(34)24(27(33)31-29(32)35)15-19-7-10-23(11-8-19)38-18-21-5-4-6-22(30)14-21/h4-12,14-16H,3,13,17-18H2,1-2H3,(H,31,33,35)/b24-15+
• InChIKey: ZXEKQPKUZFBMJF-BUVRLJJBSA-N
• XLogP: 5.38
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.38
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-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126155546) is (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4cccc(Cl)c4)cc3)C2=O)cc1OC.

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

The InChIKey is ZXEKQPKUZFBMJF-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-3-13-37-25-12-9-20(16-26(25)36-2)17-32-28(34)24(27(33)31-29(32)35)15-19-7-10-23(11-8-19)38-18-21-5-4-6-22(30)14-21/h4-12,14-16H,3,13,17-18H2,1-2H3,(H,31,33,35)/b24-15+.

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

(5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 535.00 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126155546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).