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

C21H20N2O5 — CID 2278522

IUPAC5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1
InChIInChI=1S/C21H20N2O5/c1-13-6-7-18(14(2)10-13)28-9-8-27-16-5-3-4-15(11-16)12-17-19(24)22-21(26)23-20(17)25/h3-7,10-12H,8-9H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyFEPIIASJWAXRBK-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.51
Rot. Bonds6

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

5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2278522) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2278522
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1
InChIInChI=1S/C21H20N2O5/c1-13-6-7-18(14(2)10-13)28-9-8-27-16-5-3-4-15(11-16)12-17-19(24)22-21(26)23-20(17)25/h3-7,10-12H,8-9H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyFEPIIASJWAXRBK-UHFFFAOYSA-N
XLogP2.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2278522) is 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1.
What is the InChIKey of 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FEPIIASJWAXRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-6-7-18(14(2)10-13)28-9-8-27-16-5-3-4-15(11-16)12-17-19(24)22-21(26)23-20(17)25/h3-7,10-12H,8-9H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 380.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2278522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).