5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C20H17N3O8 — CID 2871351

IUPAC5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O8/c1-29-17-11-12(10-15-18(24)21-20(26)22-19(15)25)2-7-16(17)31-9-8-30-14-5-3-13(4-6-14)23(27)28/h2-7,10-11H,8-9H2,1H3,(H2,21,22,24,25,26)
InChIKeyKWPQHPHTAMCLNB-UHFFFAOYSA-N
MW427.37 g/mol
LogP1.81
Rot. Bonds8

About 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2871351) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2871351
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Name5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O8/c1-29-17-11-12(10-15-18(24)21-20(26)22-19(15)25)2-7-16(17)31-9-8-30-14-5-3-13(4-6-14)23(27)28/h2-7,10-11H,8-9H2,1H3,(H2,21,22,24,25,26)
InChIKeyKWPQHPHTAMCLNB-UHFFFAOYSA-N
XLogP1.81
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2871351) is 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KWPQHPHTAMCLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-29-17-11-12(10-15-18(24)21-20(26)22-19(15)25)2-7-16(17)31-9-8-30-14-5-3-13(4-6-14)23(27)28/h2-7,10-11H,8-9H2,1H3,(H2,21,22,24,25,26).
What are the key properties of 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 427.37 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2871351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).