(5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C29H24ClN3O7 — CID 126072727

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

(5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126072727) has the molecular formula C29H24ClN3O7 and a molecular weight of 561.98 g/mol. Its IUPAC name is (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126072727
• Molecular Formula: C29H24ClN3O7
• Molecular Weight: 561.98 g/mol
• Exact Mass: 561.13
• IUPAC Name: (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H24ClN3O7/c1-4-5-20-12-19(14-25(39-3)26(20)40-16-18-7-10-22(11-8-18)33(37)38)13-23-27(34)31-29(36)32(28(23)35)24-15-21(30)9-6-17(24)2/h4,6-15H,1,5,16H2,2-3H3,(H,31,34,36)/b23-13+
• InChIKey: AFTYBXGRBCJNFV-YDZHTSKRSA-N
• XLogP: 5.54
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.98
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126072727) is (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is AFTYBXGRBCJNFV-YDZHTSKRSA-N. The full InChI is InChI=1S/C29H24ClN3O7/c1-4-5-20-12-19(14-25(39-3)26(20)40-16-18-7-10-22(11-8-18)33(37)38)13-23-27(34)31-29(36)32(28(23)35)24-15-21(30)9-6-17(24)2/h4,6-15H,1,5,16H2,2-3H3,(H,31,34,36)/b23-13+.

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

(5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 561.98 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126072727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).