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

C29H21ClF3N3O7 — CID 126093800

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126093800) has the molecular formula C29H21ClF3N3O7 and a molecular weight of 615.95 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126093800
• Molecular Formula: C29H21ClF3N3O7
• Molecular Weight: 615.95 g/mol
• Exact Mass: 615.10
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H21ClF3N3O7/c1-4-6-17-11-16(12-19-26(37)34-28(39)35(27(19)38)21-8-5-7-20(30)15(21)2)13-24(42-3)25(17)43-23-10-9-18(29(31,32)33)14-22(23)36(40)41/h4-5,7-14H,1,6H2,2-3H3,(H,34,37,39)/b19-12+
• InChIKey: UDHTUYUMRQBBTA-XDHOZWIPSA-N
• XLogP: 6.77
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.95
LogP ≤ 5	6.77
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-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126093800) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is UDHTUYUMRQBBTA-XDHOZWIPSA-N. The full InChI is InChI=1S/C29H21ClF3N3O7/c1-4-6-17-11-16(12-19-26(37)34-28(39)35(27(19)38)21-8-5-7-20(30)15(21)2)13-24(42-3)25(17)43-23-10-9-18(29(31,32)33)14-22(23)36(40)41/h4-5,7-14H,1,6H2,2-3H3,(H,34,37,39)/b19-12+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 615.95 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126093800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).