(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C29H25ClN2O6 — CID 126072696

About (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126072696) has the molecular formula C29H25ClN2O6 and a molecular weight of 532.98 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126072696
• Molecular Formula: C29H25ClN2O6
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.14
• IUPAC Name: (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C29H25ClN2O6/c1-4-6-20-13-19(16-25(37-3)26(20)38-17-18-7-5-8-21(30)14-18)15-24-27(33)31-29(35)32(28(24)34)22-9-11-23(36-2)12-10-22/h4-5,7-16H,1,6,17H2,2-3H3,(H,31,33,35)/b24-15+
• InChIKey: BQLIBSBVGYNRHJ-BUVRLJJBSA-N
• XLogP: 5.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	5.33
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': '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 (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126072696) is (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1cccc(Cl)c1.

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

The InChIKey is BQLIBSBVGYNRHJ-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H25ClN2O6/c1-4-6-20-13-19(16-25(37-3)26(20)38-17-18-7-5-8-21(30)14-18)15-24-27(33)31-29(35)32(28(24)34)22-9-11-23(36-2)12-10-22/h4-5,7-16H,1,6,17H2,2-3H3,(H,31,33,35)/b24-15+.

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

(5E)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 532.98 g/mol, XLogP of 5.33, 9 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]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126072696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).